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

C38H34ClF3N8O4S2 — CID 164711428

About 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 164711428) has the molecular formula C38H34ClF3N8O4S2 and a molecular weight of 823.32 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 164711428
• Molecular Formula: C38H34ClF3N8O4S2
• Molecular Weight: 823.32 g/mol
• Exact Mass: 822.18
• IUPAC Name: 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN([C@@H]6C[C@H]6C(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12
• InChI: InChI=1S/C38H34ClF3N8O4S2/c1-4-56(53,54)47-36(51)28-20-55-34-25(9-12-44-33(28)34)26-16-23(39)8-7-22(26)6-5-13-50-21(2)46-30-19-45-35(27(18-43)32(30)37(50)52)48(3)24-10-14-49(15-11-24)31-17-29(31)38(40,41)42/h7-9,12,16,19-20,24,29,31H,4,10-11,13-15,17H2,1-3H3,(H,47,51)/t29-,31-/m1/s1
• InChIKey: RUYBDCSJLAWJDR-BVRKHOPBSA-N
• XLogP: 5.88
• TPSA: 154.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.32
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 164711428) is 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]-N-ethylsulfonylthieno[3,2-b]pyridine-3-carboxamide is CCS(=O)(=O)NC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN([C@@H]6C[C@H]6C(F)(F)F)CC5)c(C#N)c4c3=O)ccnc12.

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

The InChIKey is RUYBDCSJLAWJDR-BVRKHOPBSA-N. The full InChI is InChI=1S/C38H34ClF3N8O4S2/c1-4-56(53,54)47-36(51)28-20-55-34-25(9-12-44-33(28)34)26-16-23(39)8-7-22(26)6-5-13-50-21(2)46-30-19-45-35(27(18-43)32(30)37(50)52)48(3)24-10-14-49(15-11-24)31-17-29(31)38(40,41)42/h7-9,12,16,19-20,24,29,31H,4,10-11,13-15,17H2,1-3H3,(H,47,51)/t29-,31-/m1/s1.

What are the key properties of 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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 823.32 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[5-cyano-2-methyl-6-[methyl-[1-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]piperidin-4-yl]amino]-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 164711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).