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

C36H33ClF3N9O4S2 — CID 164516638

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516638) has the molecular formula C36H33ClF3N9O4S2 and a molecular weight of 812.30 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164516638
• Molecular Formula: C36H33ClF3N9O4S2
• Molecular Weight: 812.30 g/mol
• Exact Mass: 811.17
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N(C)C3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)N(C)C)csc12
• InChI: InChI=1S/C36H33ClF3N9O4S2/c1-21-44-29-18-43-33(47(4)24-10-14-48(15-11-24)20-36(38,39)40)27(17-41)30(29)35(51)49(21)13-5-6-22-7-8-23(37)16-26(22)25-9-12-42-31-28(19-54-32(25)31)34(50)45-55(52,53)46(2)3/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3,(H,45,50)
• InChIKey: FSIPPKPYSYEFMW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 157.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.30
LogP ≤ 5	4.95
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-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide (CID 164516638) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide.

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

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(CC(F)(F)F)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)N(C)C)csc12.

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

The InChIKey is FSIPPKPYSYEFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClF3N9O4S2/c1-21-44-29-18-43-33(47(4)24-10-14-48(15-11-24)20-36(38,39)40)27(17-41)30(29)35(51)49(21)13-5-6-22-7-8-23(37)16-26(22)25-9-12-42-31-28(19-54-32(25)31)34(50)45-55(52,53)46(2)3/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3,(H,45,50).

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

7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 812.30 g/mol, XLogP of 4.95, 8 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-2-methyl-6-[methyl-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-(dimethylsulfamoyl)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).