7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide

C38H34ClF2N7O4S2 — CID 164711385

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide (PubChem CID 164711385) has the molecular formula C38H34ClF2N7O4S2 and a molecular weight of 790.32 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide
• PubChem CID: 164711385
• Molecular Formula: C38H34ClF2N7O4S2
• Molecular Weight: 790.32 g/mol
• Exact Mass: 789.18
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide
• SMILES: Cc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1cccc2c(C(=O)NS(C)(=O)=O)csc12
• InChI: InChI=1S/C38H34ClF2N7O4S2/c1-22-44-32-20-43-35(46(2)25-11-14-47(15-12-25)26-17-38(40,41)18-26)30(19-42)33(32)37(50)48(22)13-5-6-23-9-10-24(39)16-29(23)27-7-4-8-28-31(21-53-34(27)28)36(49)45-54(3,51)52/h4,7-10,16,20-21,25-26H,11-15,17-18H2,1-3H3,(H,45,49)
• InChIKey: QPPTZDLJYCMHDV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 141.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.32
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide (CID 164711385) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide?

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(C4CC(F)(F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1cccc2c(C(=O)NS(C)(=O)=O)csc12.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide?

The InChIKey is QPPTZDLJYCMHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF2N7O4S2/c1-22-44-32-20-43-35(46(2)25-11-14-47(15-12-25)26-17-38(40,41)18-26)30(19-42)33(32)37(50)48(22)13-5-6-23-9-10-24(39)16-29(23)27-7-4-8-28-31(21-53-34(27)28)36(49)45-54(3,51)52/h4,7-10,16,20-21,25-26H,11-15,17-18H2,1-3H3,(H,45,49).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide?

7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide has a molecular weight of 790.32 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 164711385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).