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

C41H36ClN9O5S2 — CID 164513923

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

7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164513923) has the molecular formula C41H36ClN9O5S2 and a molecular weight of 834.38 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164513923
• Molecular Formula: C41H36ClN9O5S2
• Molecular Weight: 834.38 g/mol
• Exact Mass: 833.20
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(=O)(=O)c5ccccn5)csc34)c(=O)c2c1C#N)C1CCN(C2COC2)CC1
• InChI: InChI=1S/C41H36ClN9O5S2/c1-3-50(28-12-17-49(18-13-28)29-22-56-23-29)39-32(20-43)36-34(21-46-39)47-25(2)51(41(36)53)16-6-7-26-9-10-27(42)19-31(26)30-11-15-45-37-33(24-57-38(30)37)40(52)48-58(54,55)35-8-4-5-14-44-35/h4-5,8-11,14-15,19,21,24,28-29H,3,12-13,16-18,22-23H2,1-2H3,(H,48,52)
• InChIKey: HZIXPEIHAYGHNO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 176.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.38
LogP ≤ 5	5.16
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-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164513923) is 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

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

The canonical SMILES for 7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide is CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(=O)(=O)c5ccccn5)csc34)c(=O)c2c1C#N)C1CCN(C2COC2)CC1.

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

The InChIKey is HZIXPEIHAYGHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClN9O5S2/c1-3-50(28-12-17-49(18-13-28)29-22-56-23-29)39-32(20-43)36-34(21-46-39)47-25(2)51(41(36)53)16-6-7-26-9-10-27(42)19-31(26)30-11-15-45-37-33(24-57-38(30)37)40(52)48-58(54,55)35-8-4-5-14-44-35/h4-5,8-11,14-15,19,21,24,28-29H,3,12-13,16-18,22-23H2,1-2H3,(H,48,52).

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

7-[5-chloro-2-[3-[5-cyano-6-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 834.38 g/mol, XLogP of 5.16, 9 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-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-pyridin-2-ylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164513923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).