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

C37H33ClF4N8O4S2 — CID 164516690

About 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516690) has the molecular formula C37H33ClF4N8O4S2 and a molecular weight of 829.30 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164516690
• Molecular Formula: C37H33ClF4N8O4S2
• Molecular Weight: 829.30 g/mol
• Exact Mass: 828.17
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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(CC(F)(F)C(F)F)CC1
• InChI: InChI=1S/C37H33ClF4N8O4S2/c1-4-49(24-10-14-48(15-11-24)20-37(41,42)36(39)40)33-27(17-43)30-29(18-45-33)46-21(2)50(35(30)52)13-5-6-22-7-8-23(38)16-26(22)25-9-12-44-31-28(19-55-32(25)31)34(51)47-56(3,53)54/h7-9,12,16,18-19,24,36H,4,10-11,13-15,20H2,1-3H3,(H,47,51)
• InChIKey: MHCPIGSXHFOPPM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 154.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164516690) is 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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(CC(F)(F)C(F)F)CC1.

What is the InChIKey of 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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 MHCPIGSXHFOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33ClF4N8O4S2/c1-4-49(24-10-14-48(15-11-24)20-37(41,42)36(39)40)33-27(17-43)30-29(18-45-33)46-21(2)50(35(30)52)13-5-6-22-7-8-23(38)16-26(22)25-9-12-44-31-28(19-55-32(25)31)34(51)47-56(3,53)54/h7-9,12,16,18-19,24,36H,4,10-11,13-15,20H2,1-3H3,(H,47,51).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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 829.30 g/mol, XLogP of 5.83, 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-[ethyl-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]amino]-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 164516690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).