7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C33H28ClFN8O4S2 — CID 164516583

About 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516583) has the molecular formula C33H28ClFN8O4S2 and a molecular weight of 719.22 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164516583
• Molecular Formula: C33H28ClFN8O4S2
• Molecular Weight: 719.22 g/mol
• Exact Mass: 718.13
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N3CCN(CCF)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12
• InChI: InChI=1S/C33H28ClFN8O4S2/c1-20-39-27-18-38-31(42-14-12-41(11-8-35)13-15-42)25(17-36)28(27)33(45)43(20)10-3-4-21-5-6-22(34)16-24(21)23-7-9-37-29-26(19-48-30(23)29)32(44)40-49(2,46)47/h5-7,9,16,18-19H,8,10-15H2,1-2H3,(H,40,44)
• InChIKey: BPDFTVBJPGKWLT-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 154.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.22
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164516583) is 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N3CCN(CCF)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is BPDFTVBJPGKWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN8O4S2/c1-20-39-27-18-38-31(42-14-12-41(11-8-35)13-15-42)25(17-36)28(27)33(45)43(20)10-3-4-21-5-6-22(34)16-24(21)23-7-9-37-29-26(19-48-30(23)29)32(44)40-49(2,46)47/h5-7,9,16,18-19H,8,10-15H2,1-2H3,(H,40,44).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 719.22 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).