7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C37H31ClF3N7O3S — CID 164711365

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164711365) has the molecular formula C37H31ClF3N7O3S and a molecular weight of 746.22 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164711365
• Molecular Formula: C37H31ClF3N7O3S
• Molecular Weight: 746.22 g/mol
• Exact Mass: 745.18
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N(C)C3CCN(C4CC(C(F)(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C37H31ClF3N7O3S/c1-20-45-30-18-44-34(46(2)24-8-12-47(13-9-24)25-14-22(15-25)37(39,40)41)28(17-42)31(30)35(49)48(20)11-3-4-21-5-6-23(38)16-27(21)26-7-10-43-32-29(36(50)51)19-52-33(26)32/h5-7,10,16,18-19,22,24-25H,8-9,11-15H2,1-2H3,(H,50,51)
• InChIKey: MPHJOWNNVDBMKD-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.22
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164711365) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N(C)C3CCN(C4CC(C(F)(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is MPHJOWNNVDBMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF3N7O3S/c1-20-45-30-18-44-34(46(2)24-8-12-47(13-9-24)25-14-22(15-25)37(39,40)41)28(17-42)31(30)35(49)48(20)11-3-4-21-5-6-23(38)16-27(21)26-7-10-43-32-29(36(50)51)19-52-33(26)32/h5-7,10,16,18-19,22,24-25H,8-9,11-15H2,1-2H3,(H,50,51).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 746.22 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethyl)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164711365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).