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

C38H37ClF2N8O4S2 — CID 164711286

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164711286) has the molecular formula C38H37ClF2N8O4S2 and a molecular weight of 807.35 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164711286
• Molecular Formula: C38H37ClF2N8O4S2
• Molecular Weight: 807.35 g/mol
• Exact Mass: 806.20
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(C)(=O)=O)csc34)c(=O)c2c1C#N)C1CCN(CCC(C)(F)F)CC1
• InChI: InChI=1S/C38H37ClF2N8O4S2/c1-5-48(26-11-16-47(17-12-26)18-13-38(3,40)41)35-29(20-42)32-31(21-44-35)45-23(2)49(37(32)51)15-6-7-24-8-9-25(39)19-28(24)27-10-14-43-33-30(22-54-34(27)33)36(50)46-55(4,52)53/h8-10,14,19,21-22,26H,5,11-13,15-18H2,1-4H3,(H,46,50)
• InChIKey: ALJUHRIJSBNJIU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 154.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.35
LogP ≤ 5	5.98
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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164711286) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(C)(=O)=O)csc34)c(=O)c2c1C#N)C1CCN(CCC(C)(F)F)CC1.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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 ALJUHRIJSBNJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClF2N8O4S2/c1-5-48(26-11-16-47(17-12-26)18-13-38(3,40)41)35-29(20-42)32-31(21-44-35)45-23(2)49(37(32)51)15-6-7-24-8-9-25(39)19-28(24)27-10-14-43-33-30(22-54-34(27)33)36(50)46-55(4,52)53/h8-10,14,19,21-22,26H,5,11-13,15-18H2,1-4H3,(H,46,50).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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 807.35 g/mol, XLogP of 5.98, 10 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-[[1-(3,3-difluorobutyl)piperidin-4-yl]-ethylamino]-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 164711286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).