methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

C36H32ClF2N7O3S — CID 164516168

About methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate

methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (PubChem CID 164516168) has the molecular formula C36H32ClF2N7O3S and a molecular weight of 716.21 g/mol. Its IUPAC name is methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• PubChem CID: 164516168
• Molecular Formula: C36H32ClF2N7O3S
• Molecular Weight: 716.21 g/mol
• Exact Mass: 715.19
• IUPAC Name: methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate
• SMILES: COC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN(CC(C)(F)F)CC5)c(C#N)c4c3=O)ccnc12
• InChI: InChI=1S/C36H32ClF2N7O3S/c1-21-43-29-18-42-33(44(3)24-10-14-45(15-11-24)20-36(2,38)39)27(17-40)30(29)34(47)46(21)13-5-6-22-7-8-23(37)16-26(22)25-9-12-41-31-28(35(48)49-4)19-50-32(25)31/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3
• InChIKey: CJAZCNFUZPTBRO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 117.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.21
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The IUPAC name of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate (CID 164516168) is methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate.

What is the SMILES notation for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The canonical SMILES for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is COC(=O)c1csc2c(-c3cc(Cl)ccc3C#CCn3c(C)nc4cnc(N(C)C5CCN(CC(C)(F)F)CC5)c(C#N)c4c3=O)ccnc12.

What is the InChIKey of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

The InChIKey is CJAZCNFUZPTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF2N7O3S/c1-21-43-29-18-42-33(44(3)24-10-14-45(15-11-24)20-36(2,38)39)27(17-40)30(29)34(47)46(21)13-5-6-22-7-8-23(37)16-26(22)25-9-12-41-31-28(35(48)49-4)19-50-32(25)31/h7-9,12,16,18-19,24H,10-11,13-15,20H2,1-4H3.

What are the key properties of methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate?

methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate has a molecular weight of 716.21 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[5-chloro-2-[3-[5-cyano-6-[[1-(2,2-difluoropropyl)piperidin-4-yl]-methylamino]-2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl]prop-1-ynyl]phenyl]thieno[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 164516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).