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

C37H33ClF3N7O3S — CID 164516670

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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 164516670) has the molecular formula C37H33ClF3N7O3S and a molecular weight of 748.23 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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: 164516670
• Molecular Formula: C37H33ClF3N7O3S
• Molecular Weight: 748.23 g/mol
• Exact Mass: 747.20
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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(CC(C)(C)C(F)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C37H33ClF3N7O3S/c1-21-45-29-18-44-33(46(4)24-10-14-47(15-11-24)20-36(2,3)37(39,40)41)27(17-42)30(29)34(49)48(21)13-5-6-22-7-8-23(38)16-26(22)25-9-12-43-31-28(35(50)51)19-52-32(25)31/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3,(H,50,51)
• InChIKey: SFVRATAGGNZVLM-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.23
LogP ≤ 5	7.14
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-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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 164516670) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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(CC(C)(C)C(F)(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-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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 SFVRATAGGNZVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF3N7O3S/c1-21-45-29-18-44-33(46(4)24-10-14-47(15-11-24)20-36(2,3)37(39,40)41)27(17-42)30(29)34(49)48(21)13-5-6-22-7-8-23(38)16-26(22)25-9-12-43-31-28(35(50)51)19-52-32(25)31/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3,(H,50,51).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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-(3,3,3-trifluoro-2,2-dimethylpropyl)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 748.23 g/mol, XLogP of 7.14, 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-2-methyl-6-[methyl-[1-(3,3,3-trifluoro-2,2-dimethylpropyl)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 164516670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).