7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile

C23H17F4N5O3 — CID 86301949

About 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (PubChem CID 86301949) has the molecular formula C23H17F4N5O3 and a molecular weight of 487.41 g/mol. Its IUPAC name is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile.

Molecular Properties

• Compound Name: 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
• PubChem CID: 86301949
• Molecular Formula: C23H17F4N5O3
• Molecular Weight: 487.41 g/mol
• Exact Mass: 487.13
• IUPAC Name: 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(Cc3cc(F)cc(F)c3)C2=O)c1F
• InChI: InChI=1S/C23H17F4N5O3/c1-34-16-6-17(35-2)19(27)21(18(16)26)32-10-12-8-30-22(29)15(7-28)20(12)31(23(32)33)9-11-3-13(24)5-14(25)4-11/h3-6,8H,9-10H2,1-2H3,(H2,29,30)
• InChIKey: QEJZKOMOTNWHRN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 104.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?

The IUPAC name of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile (CID 86301949) is 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile.

What is the SMILES notation for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?

The canonical SMILES for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(N)c(C#N)c3N(Cc3cc(F)cc(F)c3)C2=O)c1F.

What is the InChIKey of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?

The InChIKey is QEJZKOMOTNWHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3/c1-34-16-6-17(35-2)19(27)21(18(16)26)32-10-12-8-30-22(29)15(7-28)20(12)31(23(32)33)9-11-3-13(24)5-14(25)4-11/h3-6,8H,9-10H2,1-2H3,(H2,29,30).

What are the key properties of 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile?

7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile has a molecular weight of 487.41 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-2-oxo-4H-pyrido[4,3-d]pyrimidine-8-carbonitrile is sourced from PubChem (CID 86301949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).