3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

C41H31F4N9O3 — CID 144742017

About 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one

3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (PubChem CID 144742017) has the molecular formula C41H31F4N9O3 and a molecular weight of 773.75 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
• PubChem CID: 144742017
• Molecular Formula: C41H31F4N9O3
• Molecular Weight: 773.75 g/mol
• Exact Mass: 773.25
• IUPAC Name: 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one
• SMILES: CN(C)c1cc(-c2cc(F)c(Cn3cnc4cccnc4c3=O)c(F)c2)ccn1.COc1cc(-c2cc(F)c(Cn3cnc4cccnc4c3=O)c(F)c2)ccn1
• InChI: InChI=1S/C21H17F2N5O.C20H14F2N4O2/c1-27(2)19-10-13(5-7-24-19)14-8-16(22)15(17(23)9-14)11-28-12-26-18-4-3-6-25-20(18)21(28)29;1-28-18-9-12(4-6-23-18)13-7-15(21)14(16(22)8-13)10-26-11-25-17-3-2-5-24-19(17)20(26)27/h3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3
• InChIKey: VBMCWNDMKKEJBX-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 133.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.75
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one (CID 144742017) is 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is CN(C)c1cc(-c2cc(F)c(Cn3cnc4cccnc4c3=O)c(F)c2)ccn1.COc1cc(-c2cc(F)c(Cn3cnc4cccnc4c3=O)c(F)c2)ccn1.

What is the InChIKey of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?

The InChIKey is VBMCWNDMKKEJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O.C20H14F2N4O2/c1-27(2)19-10-13(5-7-24-19)14-8-16(22)15(17(23)9-14)11-28-12-26-18-4-3-6-25-20(18)21(28)29;1-28-18-9-12(4-6-23-18)13-7-15(21)14(16(22)8-13)10-26-11-25-17-3-2-5-24-19(17)20(26)27/h3-10,12H,11H2,1-2H3;2-9,11H,10H2,1H3.

What are the key properties of 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one?

3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 773.75 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,6-difluoro-4-(2-methoxy-4-pyridinyl)phenyl]methyl]pyrido[3,2-d]pyrimidin-4-one;3-[[4-[2-(dimethylamino)-4-pyridinyl]-2,6-difluorophenyl]methyl]pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 144742017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).