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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C38H37ClN8O5S2 — CID 164513914

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-ethylsulfonylthieno[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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164513914) has the molecular formula C38H37ClN8O5S2 and a molecular weight of 785.35 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-ethylsulfonylthieno[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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164513914
• Molecular Formula: C38H37ClN8O5S2
• Molecular Weight: 785.35 g/mol
• Exact Mass: 784.20
• 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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(=O)(=O)CC)csc34)c(=O)c2c1C#N)C1CCN(C2COC2)CC1
• InChI: InChI=1S/C38H37ClN8O5S2/c1-4-46(26-11-15-45(16-12-26)27-20-52-21-27)36-30(18-40)33-32(19-42-36)43-23(3)47(38(33)49)14-6-7-24-8-9-25(39)17-29(24)28-10-13-41-34-31(22-53-35(28)34)37(48)44-54(50,51)5-2/h8-10,13,17,19,22,26-27H,4-5,11-12,14-16,20-21H2,1-3H3,(H,44,48)
• InChIKey: SMXNRXSXGPGZEE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 163.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.35
LogP ≤ 5	4.72
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-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164513914) 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-ethylsulfonylthieno[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-ethylsulfonylthieno[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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide is CCN(c1ncc2nc(C)n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(=O)(=O)CC)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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is SMXNRXSXGPGZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN8O5S2/c1-4-46(26-11-15-45(16-12-26)27-20-52-21-27)36-30(18-40)33-32(19-42-36)43-23(3)47(38(33)49)14-6-7-24-8-9-25(39)17-29(24)28-10-13-41-34-31(22-53-35(28)34)37(48)44-54(50,51)5-2/h8-10,13,17,19,22,26-27H,4-5,11-12,14-16,20-21H2,1-3H3,(H,44,48).

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-ethylsulfonylthieno[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-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 785.35 g/mol, XLogP of 4.72, 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-[ethyl-[1-(oxetan-3-yl)piperidin-4-yl]amino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 164513914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).