Key facts
What buyers check first
- Formula
- C17H20N6O4S
- Molar mass
- 404.45 g/mol
- HS code
- 293359
- Category
- Screening compounds
What is Orb1688050?
Plain description, key identifiers and synonyms
Orb1688050 is a chemical substance with the molecular formula C17H20N6O4S and a molar mass of 404.45 g/mol. The IUPAC name is (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile, sulfuric acid.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile, sulfuric acid
- Molecular formula
- C17H20N6O4S
- InChIKey
- LGJWVXWQCTZSGC-RSAXXLAASA-N
- InChI
- InChI=1S/C17H18N6.H2O4S/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H2,1,2,3,4)/t15-;/m0./s1
- Canonical SMILES
- N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=S(=O)(O)O
- Isomeric SMILES
- C1CCC(C1)[C@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OS(=O)(=O)O
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 404.45 g/molcalc.Computed value |
|---|---|
| Exact mass | 404.1267 Dacalc.Computed value |
| LogP (octanol/water) | 2.81calc.Computed value |
| Topological polar surface area | 157.8 Ųcalc.Computed value |
| Hydrogen bond donors | 3calc.Computed value |
| Hydrogen bond acceptors | 6calc.Computed value |
| Rotatable bonds | 4calc.Computed value |
| Heavy atoms | 28calc.Computed value |
| Rings | 4calc.Computed value |
| Aromatic rings | 3calc.Computed value |
| Fraction sp3 carbons | 0.41calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 1calc.Computed value |
| Components | 2calc.Computed value |
| Lipinski rule of five | Passes (0 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
![Murcko scaffold of this chemical, c1nc(-c2cnn(CC3CCCC3)c2)c2cc[nH]c2n1](/scaffold/OPXQEIVJRMMRDZ-UHFFFAOYSA-N/structure.svg)
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Orb1688050 suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade Orb1688050 can send you quotes. Your contact details stay private until you accept a quote.
Orb1688050 price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Industries and functions
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Orb1688050 is traded under.
Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other
- Ireland43.6%
- Switzerland * partner reported26.3%
- China7.9%
- Slovenia30.3%
- United States30.1%
- Germany15.3%
* Partner reported figures, a lower bound.
The HS code shown for Orb1688050 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Parent compound
The neutral parent of this salt, hydrate or mixture
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile chemical structure, C17H18N6, CAS 941688-05-7](/s/HFNKQEVNSGCOJV-UHFFFAOYSA-N.svg)
![b-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(bR)-1H-pyrazole-1-propanenitrile,(2Z)-2-butenedioate) chemical structure, C21H22N6O4, CAS 1092939-15-5](/s/WOJBKXOVBVZSET-HFNHQGOYSA-N.svg)
![(BetaR)-beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile (2Z)-2-butenedioate chemical structure, C21H22N6O4](/s/WOJBKXOVBVZSET-UHFFFAOYSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
![2-(1,3-Dimethyl-2,4-dioxo-7-propan-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide chemical structure, C17H20N6O4S, CAS 863002-79-3](/s/KOKDVHCQXPDERJ-UHFFFAOYSA-N.svg)
![2-(1,3-Dimethyl-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide chemical structure, C17H20N6O4S, CAS 863002-50-0](/s/PYORSDNXWANJRW-UHFFFAOYSA-N.svg)
![3,5-Dimethyl-N-{1-[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl}-1,2-oxazole-4-sulfonamide chemical structure, C17H20N6O4S, CAS 1396809-48-5](/s/XDXFBMACNXMGTM-UHFFFAOYSA-N.svg)
![N-(4-(N-(2-((3-Methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy)ethyl)sulfamoyl)phenyl)propionamide chemical structure, C17H20N6O4S, CAS 1021216-59-0](/s/RVKIVXMZLXRLKY-UHFFFAOYSA-N.svg)
![1-(2,5-Dimethoxybenzenesulfonyl)-4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine chemical structure, C17H20N6O4S, CAS 1021216-82-9](/s/YWPJNQCVGSOPQE-UHFFFAOYSA-N.svg)
![2-[(6-Amino-9H-purin-9-yl)methyl]-1-(4-methylbenzene-1-sulfonyl)pyrrolidine-3,4-diol chemical structure, C17H20N6O4S, CAS 51932-88-8](/s/BMMZADRNMXZGCH-UHFFFAOYSA-N.svg)
![1-(3,4-Dimethoxybenzenesulfonyl)-4-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}piperazine chemical structure, C17H20N6O4S, CAS 1021263-59-1](/s/CEBOBAMGBTWQRY-UHFFFAOYSA-N.svg)
Frequently asked questions
Quick answers about Orb1688050, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Orb1688050
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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