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

C₃₆H₃₀ClF₂N₇O₃S — CID 155571178

About 7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 155571178) has the molecular formula C₃₆H₃₀ClF₂N₇O₃S and a molecular weight of 714.20 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 155571178
• Molecular Formula: C₃₆H₃₀ClF₂N₇O₃S
• Molecular Weight: 714.20 g/mol
• Exact Mass: 713.18
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2cnc(N3CCC(N4CCC(F)(F)CC4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C36H30ClF2N7O3S/c1-21-43-29-19-42-33(45-13-7-24(8-14-45)44-15-9-36(38,39)10-16-44)27(18-40)30(29)34(47)46(21)12-2-3-22-4-5-23(37)17-26(22)25-6-11-41-31-28(35(48)49)20-50-32(25)31/h4-6,11,17,19-20,24H,7-10,12-16H2,1H3,(H,48,49)
• InChIKey: QAMVCLFIGYDOLI-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.20
LogP ≤ 5	6.35
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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 155571178) is 7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2cnc(N3CCC(N4CCC(F)(F)CC4)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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is QAMVCLFIGYDOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF2N7O3S/c1-21-43-29-19-42-33(45-13-7-24(8-14-45)44-15-9-36(38,39)10-16-44)27(18-40)30(29)34(47)46(21)12-2-3-22-4-5-23(37)17-26(22)25-6-11-41-31-28(35(48)49)20-50-32(25)31/h4-6,11,17,19-20,24H,7-10,12-16H2,1H3,(H,48,49).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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 714.20 g/mol, XLogP of 6.35, 5 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-6-[4-(4,4-difluoropiperidin-1-yl)piperidin-1-yl]-2-methyl-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 155571178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155571178 — identifiers, structure, computed properties (public domain)

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