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

C22H23F3N4O — CID 138750573

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

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750573) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750573
• Molecular Formula: C22H23F3N4O
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.18
• IUPAC Name: 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C3(C)CC3)c(=O)cc2n1
• InChI: InChI=1S/C22H23F3N4O/c1-12(14-6-5-7-16(19(14)23)22(4,24)25)26-20-15-11-29(21(3)8-9-21)18(30)10-17(15)27-13(2)28-20/h5-7,10-12H,8-9H2,1-4H3,(H,26,27,28)/t12-/m1/s1
• InChIKey: SFOBNFTWEMNFEH-GFCCVEGCSA-N
• XLogP: 5.03
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one (CID 138750573) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one.

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

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

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

The InChIKey is SFOBNFTWEMNFEH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-12(14-6-5-7-16(19(14)23)22(4,24)25)26-20-15-11-29(21(3)8-9-21)18(30)10-17(15)27-13(2)28-20/h5-7,10-12H,8-9H2,1-4H3,(H,26,27,28)/t12-/m1/s1.

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

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 416.45 g/mol, XLogP of 5.03, 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-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).