7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C42H36ClF2N9O5S2 — CID 164513936

About 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164513936) has the molecular formula C42H36ClF2N9O5S2 and a molecular weight of 884.39 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164513936
• Molecular Formula: C42H36ClF2N9O5S2
• Molecular Weight: 884.39 g/mol
• Exact Mass: 883.19
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N(C)C3CCN(C4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)c3cccnc3)csc12
• InChI: InChI=1S/C42H36ClF2N9O5S2/c1-24-50-35-22-49-39(52(2)27-10-15-53(16-11-27)28-18-29(19-28)59-42(44)45)33(20-46)36(35)41(56)54(24)14-4-5-25-7-8-26(43)17-32(25)31-9-13-48-37-34(23-60-38(31)37)40(55)51-61(57,58)30-6-3-12-47-21-30/h3,6-9,12-13,17,21-23,27-29,42H,10-11,14-16,18-19H2,1-2H3,(H,51,55)
• InChIKey: DQULERAWLPUHMJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 176.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.39
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164513936) is 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

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

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(C4CC(OC(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(=O)(=O)c3cccnc3)csc12.

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

The InChIKey is DQULERAWLPUHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClF2N9O5S2/c1-24-50-35-22-49-39(52(2)27-10-15-53(16-11-27)28-18-29(19-28)59-42(44)45)33(20-46)36(35)41(56)54(24)14-4-5-25-7-8-26(43)17-32(25)31-9-13-48-37-34(23-60-38(31)37)40(55)51-61(57,58)30-6-3-12-47-21-30/h3,6-9,12-13,17,21-23,27-29,42H,10-11,14-16,18-19H2,1-2H3,(H,51,55).

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

7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 884.39 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-6-[[1-[3-(difluoromethoxy)cyclobutyl]piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-3-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164513936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).