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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide

C38H33ClF3N7O4S2 — CID 164711526

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]-4-fluoro-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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide (PubChem CID 164711526) has the molecular formula C38H33ClF3N7O4S2 and a molecular weight of 808.31 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]-4-fluoro-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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide
• PubChem CID: 164711526
• Molecular Formula: C38H33ClF3N7O4S2
• Molecular Weight: 808.31 g/mol
• Exact Mass: 807.17
• 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]-4-fluoro-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-c1ccc(F)c2c(C(=O)NS(C)(=O)=O)csc12
• InChI: InChI=1S/C38H33ClF3N7O4S2/c1-21-45-31-19-44-35(47(2)24-10-13-48(14-11-24)25-16-38(41,42)17-25)28(18-43)33(31)37(51)49(21)12-4-5-22-6-7-23(39)15-27(22)26-8-9-30(40)32-29(20-54-34(26)32)36(50)46-55(3,52)53/h6-9,15,19-20,24-25H,10-14,16-17H2,1-3H3,(H,46,50)
• InChIKey: NIORENSYJCJILS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 141.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.31
LogP ≤ 5	6.09
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]-4-fluoro-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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide (CID 164711526) 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]-4-fluoro-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]-4-fluoro-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]-4-fluoro-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-c1ccc(F)c2c(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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide?

The InChIKey is NIORENSYJCJILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClF3N7O4S2/c1-21-45-31-19-44-35(47(2)24-10-13-48(14-11-24)25-16-38(41,42)17-25)28(18-43)33(31)37(51)49(21)12-4-5-22-6-7-23(39)15-27(22)26-8-9-30(40)32-29(20-54-34(26)32)36(50)46-55(3,52)53/h6-9,15,19-20,24-25H,10-14,16-17H2,1-3H3,(H,46,50).

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]-4-fluoro-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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide has a molecular weight of 808.31 g/mol, XLogP of 6.09, 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]-4-fluoro-N-methylsulfonyl-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 164711526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).