4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

C26H23F3N4O — CID 138750765

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750765) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750765
• Molecular Formula: C26H23F3N4O
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.18
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(c4ccccc4)CC3)c(=O)cc2n1
• InChI: InChI=1S/C26H23F3N4O/c1-15(18-9-6-10-19(23(18)27)24(28)29)30-25-20-14-33(22(34)13-21(20)31-16(2)32-25)26(11-12-26)17-7-4-3-5-8-17/h3-10,13-15,24H,11-12H2,1-2H3,(H,30,31,32)/t15-/m1/s1
• InChIKey: UXFYLKMUAICQOQ-OAHLLOKOSA-N
• XLogP: 5.89
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138750765) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3(c4ccccc4)CC3)c(=O)cc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is UXFYLKMUAICQOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-15(18-9-6-10-19(23(18)27)24(28)29)30-25-20-14-33(22(34)13-21(20)31-16(2)32-25)26(11-12-26)17-7-4-3-5-8-17/h3-10,13-15,24H,11-12H2,1-2H3,(H,30,31,32)/t15-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 464.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-phenylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).