4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C25H27F3N4O2 — CID 138751275

About 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751275) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138751275
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCCO3)c2)c2cn(C3(C)CC3)c(=O)c(F)c2n1
• InChI: InChI=1S/C25H27F3N4O2/c1-14(16-6-4-7-17(12-16)25(27,28)19-8-5-11-34-19)29-22-18-13-32(24(3)9-10-24)23(33)20(26)21(18)30-15(2)31-22/h4,6-7,12-14,19H,5,8-11H2,1-3H3,(H,29,30,31)/t14-,19?/m1/s1
• InChIKey: YPSNSQLMXKKCLN-MJTSIZKDSA-N
• XLogP: 5.19
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138751275) is 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C3CCCO3)c2)c2cn(C3(C)CC3)c(=O)c(F)c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is YPSNSQLMXKKCLN-MJTSIZKDSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-14(16-6-4-7-17(12-16)25(27,28)19-8-5-11-34-19)29-22-18-13-32(24(3)9-10-24)23(33)20(26)21(18)30-15(2)31-22/h4,6-7,12-14,19H,5,8-11H2,1-3H3,(H,29,30,31)/t14-,19?/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 472.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]phenyl]ethyl]amino]-8-fluoro-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).