4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one

C27H24F6N6O2 — CID 164555202

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 164555202) has the molecular formula C27H24F6N6O2 and a molecular weight of 578.52 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 164555202
• Molecular Formula: C27H24F6N6O2
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.19
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(-c3ccc(C(F)(F)F)nc3)c2n1
• InChI: InChI=1S/C27H24F6N6O2/c1-14(17-4-3-5-18(22(17)28)24(29)30)35-25-19-13-39(38-8-10-41-11-9-38)26(40)21(23(19)36-15(2)37-25)16-6-7-20(34-12-16)27(31,32)33/h3-7,12-14,24H,8-11H2,1-2H3,(H,35,36,37)/t14-/m1/s1
• InChIKey: NLENJPSBCQDFNW-CQSZACIVSA-N
• XLogP: 5.40
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one (CID 164555202) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]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-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(-c3ccc(C(F)(F)F)nc3)c2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is NLENJPSBCQDFNW-CQSZACIVSA-N. The full InChI is InChI=1S/C27H24F6N6O2/c1-14(17-4-3-5-18(22(17)28)24(29)30)35-25-19-13-39(38-8-10-41-11-9-38)26(40)21(23(19)36-15(2)37-25)16-6-7-20(34-12-16)27(31,32)33/h3-7,12-14,24H,8-11H2,1-2H3,(H,35,36,37)/t14-/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 578.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-8-[6-(trifluoromethyl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 164555202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).