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

C38H34ClF3N8O5S2 — CID 164513942

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164513942) has the molecular formula C38H34ClF3N8O5S2 and a molecular weight of 839.32 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164513942
• Molecular Formula: C38H34ClF3N8O5S2
• Molecular Weight: 839.32 g/mol
• Exact Mass: 838.17
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N(C)C3CCN(C4CC(OC(F)(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12
• InChI: InChI=1S/C38H34ClF3N8O5S2/c1-21-46-31-19-45-35(48(2)24-9-13-49(14-10-24)25-16-26(17-25)55-38(40,41)42)29(18-43)32(31)37(52)50(21)12-4-5-22-6-7-23(39)15-28(22)27-8-11-44-33-30(20-56-34(27)33)36(51)47-57(3,53)54/h6-8,11,15,19-20,24-26H,9-10,12-14,16-17H2,1-3H3,(H,47,51)
• InChIKey: ZSVYKOIBOPDWRI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 163.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.32
LogP ≤ 5	5.61
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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164513942) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1nc2cnc(N(C)C3CCN(C4CC(OC(F)(F)F)C4)CC3)c(C#N)c2c(=O)n1CC#Cc1ccc(Cl)cc1-c1ccnc2c(C(=O)NS(C)(=O)=O)csc12.

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

The InChIKey is ZSVYKOIBOPDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClF3N8O5S2/c1-21-46-31-19-45-35(48(2)24-9-13-49(14-10-24)25-16-26(17-25)55-38(40,41)42)29(18-43)32(31)37(52)50(21)12-4-5-22-6-7-23(39)15-28(22)27-8-11-44-33-30(20-56-34(27)33)36(51)47-57(3,53)54/h6-8,11,15,19-20,24-26H,9-10,12-14,16-17H2,1-3H3,(H,47,51).

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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 839.32 g/mol, XLogP of 5.61, 8 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-2-methyl-6-[methyl-[1-[3-(trifluoromethoxy)cyclobutyl]piperidin-4-yl]amino]-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 164513942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).