7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid

C32H26ClN7O3S — CID 164516385

About 7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (PubChem CID 164516385) has the molecular formula C32H26ClN7O3S and a molecular weight of 624.13 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• PubChem CID: 164516385
• Molecular Formula: C32H26ClN7O3S
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.15
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid
• SMILES: Cc1nc(N2CCN(C)CC2)c(C#N)c2c(=O)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(C)nc12
• InChI: InChI=1S/C32H26ClN7O3S/c1-18-27-26(24(16-34)30(36-18)39-13-11-38(3)12-14-39)31(41)40(19(2)37-27)10-4-5-20-6-7-21(33)15-23(20)22-8-9-35-28-25(32(42)43)17-44-29(22)28/h6-9,15,17H,10-14H2,1-3H3,(H,42,43)
• InChIKey: SOQVGGCLOMNRFT-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	4.71
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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid (CID 164516385) is 7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylic acid is Cc1nc(N2CCN(C)CC2)c(C#N)c2c(=O)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)O)csc34)c(C)nc12.

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

The InChIKey is SOQVGGCLOMNRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN7O3S/c1-18-27-26(24(16-34)30(36-18)39-13-11-38(3)12-14-39)31(41)40(19(2)37-27)10-4-5-20-6-7-21(33)15-23(20)22-8-9-35-28-25(32(42)43)17-44-29(22)28/h6-9,15,17H,10-14H2,1-3H3,(H,42,43).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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 624.13 g/mol, XLogP of 4.71, 4 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-2,8-dimethyl-6-(4-methylpiperazin-1-yl)-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 164516385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).