4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C21H19F5N4O — CID 138750789

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750789) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750789
• Molecular Formula: C21H19F5N4O
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)C3)c(=O)c(F)c2n1
• InChI: InChI=1S/C21H19F5N4O/c1-9(13-4-3-5-14(16(13)23)19(25)26)27-20-15-8-30(12-6-11(22)7-12)21(31)17(24)18(15)28-10(2)29-20/h3-5,8-9,11-12,19H,6-7H2,1-2H3,(H,27,28,29)/t9-,11?,12?/m1/s1
• InChIKey: IUPOREKKZPGXSB-OIKLOGQESA-N
• XLogP: 5.16
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	5.16
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]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750789) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(C3CC(F)C3)c(=O)c(F)c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is IUPOREKKZPGXSB-OIKLOGQESA-N. The full InChI is InChI=1S/C21H19F5N4O/c1-9(13-4-3-5-14(16(13)23)19(25)26)27-20-15-8-30(12-6-11(22)7-12)21(31)17(24)18(15)28-10(2)29-20/h3-5,8-9,11-12,19H,6-7H2,1-2H3,(H,27,28,29)/t9-,11?,12?/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 438.40 g/mol, XLogP of 5.16, 5 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]-8-fluoro-6-(3-fluorocyclobutyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).