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

C41H36ClF2N9O4S2 — CID 164516743

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

7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164516743) has the molecular formula C41H36ClF2N9O4S2 and a molecular weight of 856.38 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164516743
• Molecular Formula: C41H36ClF2N9O4S2
• Molecular Weight: 856.38 g/mol
• Exact Mass: 855.20
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2csc3c(-c4cc(Cl)ccc4C#CCn4c(C)nc5cnc(N(C)C6CCN(CC(C)(F)F)CC6)c(C#N)c5c4=O)ccnc23)ccn1
• InChI: InChI=1S/C41H36ClF2N9O4S2/c1-24-18-29(9-13-46-24)59(56,57)50-39(54)33-22-58-37-30(10-14-47-36(33)37)31-19-27(42)8-7-26(31)6-5-15-53-25(2)49-34-21-48-38(32(20-45)35(34)40(53)55)51(4)28-11-16-52(17-12-28)23-41(3,43)44/h7-10,13-14,18-19,21-22,28H,11-12,15-17,23H2,1-4H3,(H,50,54)
• InChIKey: ZCRXHKRMOUONLF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 167.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.38
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide (CID 164516743) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide.

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

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide is Cc1cc(S(=O)(=O)NC(=O)c2csc3c(-c4cc(Cl)ccc4C#CCn4c(C)nc5cnc(N(C)C6CCN(CC(C)(F)F)CC6)c(C#N)c5c4=O)ccnc23)ccn1.

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

The InChIKey is ZCRXHKRMOUONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClF2N9O4S2/c1-24-18-29(9-13-46-24)59(56,57)50-39(54)33-22-58-37-30(10-14-47-36(33)37)31-19-27(42)8-7-26(31)6-5-15-53-25(2)49-34-21-48-38(32(20-45)35(34)40(53)55)51(4)28-11-16-52(17-12-28)23-41(3,43)44/h7-10,13-14,18-19,21-22,28H,11-12,15-17,23H2,1-4H3,(H,50,54).

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

7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 856.38 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-[(2-methyl-4-pyridinyl)sulfonyl]thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164516743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).