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

C37H34ClF2N7O3S — CID 164516600

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516600) has the molecular formula C37H34ClF2N7O3S and a molecular weight of 730.24 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516600
• Molecular Formula: C37H34ClF2N7O3S
• Molecular Weight: 730.24 g/mol
• Exact Mass: 729.21
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-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(C(C)(C)C(C)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C37H34ClF2N7O3S/c1-21-44-29-19-43-33(45(5)24-11-15-46(16-12-24)36(2,3)37(4,39)40)27(18-41)30(29)34(48)47(21)14-6-7-22-8-9-23(38)17-26(22)25-10-13-42-31-28(35(49)50)20-51-32(25)31/h8-10,13,17,19-20,24H,11-12,14-16H2,1-5H3,(H,49,50)
• InChIKey: ZWJVSBVUILHQTR-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.24
LogP ≤ 5	6.99
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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516600) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-2-methyl-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(C(C)(C)C(C)(F)F)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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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 ZWJVSBVUILHQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF2N7O3S/c1-21-44-29-19-43-33(45(5)24-11-15-46(16-12-24)36(2,3)37(4,39)40)27(18-41)30(29)34(48)47(21)14-6-7-22-8-9-23(38)17-26(22)25-10-13-42-31-28(35(49)50)20-51-32(25)31/h8-10,13,17,19-20,24H,11-12,14-16H2,1-5H3,(H,49,50).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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 730.24 g/mol, XLogP of 6.99, 7 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-[[1-(3,3-difluoro-2-methylbutan-2-yl)piperidin-4-yl]-methylamino]-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 164516600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).