7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C31H24ClF3N6O3S — CID 164514023

About 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164514023) has the molecular formula C31H24ClF3N6O3S and a molecular weight of 653.09 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164514023
• Molecular Formula: C31H24ClF3N6O3S
• Molecular Weight: 653.09 g/mol
• Exact Mass: 652.13
• IUPAC Name: 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc2c(C(F)(F)F)cc(N3CCN(C)CC3)nc2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12
• InChI: InChI=1S/C31H24ClF3N6O3S/c1-17-37-26-23(31(33,34)35)15-24(40-12-10-39(2)11-13-40)38-27(26)29(42)41(17)9-3-4-18-5-6-19(32)14-21(18)20-7-8-36-25-22(30(43)44)16-45-28(20)25/h5-8,14-16H,9-13H2,1-2H3,(H,43,44)
• InChIKey: DZYYCACTHJJGBO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.09
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164514023) is 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-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-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc2c(C(F)(F)F)cc(N3CCN(C)CC3)nc2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

The InChIKey is DZYYCACTHJJGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF3N6O3S/c1-17-37-26-23(31(33,34)35)15-24(40-12-10-39(2)11-13-40)38-27(26)29(42)41(17)9-3-4-18-5-6-19(32)14-21(18)20-7-8-36-25-22(30(43)44)16-45-28(20)25/h5-8,14-16H,9-13H2,1-2H3,(H,43,44).

What are the key properties of 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid?

7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid has a molecular weight of 653.09 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[2-methyl-6-(4-methylpiperazin-1-yl)-4-oxo-8-(trifluoromethyl)pyrido[3,2-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 164514023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).