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

C21H19F5N4O — CID 138750591

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

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750591) has the molecular formula C21H19F5N4O and a molecular weight of 438.40 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750591
• Molecular Formula: C21H19F5N4O
• Molecular Weight: 438.40 g/mol
• Exact Mass: 438.15
• IUPAC Name: 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1c(=O)n(C2(C(F)F)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
• InChI: InChI=1S/C21H19F5N4O/c1-10-16-14(8-30(19(10)31)21(6-7-21)20(25)26)18(28-9-27-16)29-11(2)12-4-3-5-13(15(12)22)17(23)24/h3-5,8-9,11,17,20H,6-7H2,1-2H3,(H,27,28,29)/t11-/m1/s1
• InChIKey: ONKSLCIBYZJZBA-LLVKDONJSA-N
• XLogP: 5.10
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.40
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750591) is 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one.

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

The canonical SMILES for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2(C(F)F)CC2)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.

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

The InChIKey is ONKSLCIBYZJZBA-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19F5N4O/c1-10-16-14(8-30(19(10)31)21(6-7-21)20(25)26)18(28-9-27-16)29-11(2)12-4-3-5-13(15(12)22)17(23)24/h3-5,8-9,11,17,20H,6-7H2,1-2H3,(H,27,28,29)/t11-/m1/s1.

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

6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 438.40 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).