1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

C30H24F2N6O3 — CID 122474074

About 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile

1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 122474074) has the molecular formula C30H24F2N6O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• PubChem CID: 122474074
• Molecular Formula: C30H24F2N6O3
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4ccc(C5(C#N)CCC5)nc4)cc3N(c3cccnc3)C2=O)c1F
• InChI: InChI=1S/C30H24F2N6O3/c1-40-23-12-24(41-2)27(32)28(26(23)31)37-16-19-14-35-21(11-22(19)38(29(37)39)20-5-3-10-34-15-20)18-6-7-25(36-13-18)30(17-33)8-4-9-30/h3,5-7,10-15H,4,8-9,16H2,1-2H3
• InChIKey: WUYZYWTYHPJTBS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 104.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 122474074) is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4ccc(C5(C#N)CCC5)nc4)cc3N(c3cccnc3)C2=O)c1F.

What is the InChIKey of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

The InChIKey is WUYZYWTYHPJTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O3/c1-40-23-12-24(41-2)27(32)28(26(23)31)37-16-19-14-35-21(11-22(19)38(29(37)39)20-5-3-10-34-15-20)18-6-7-25(36-13-18)30(17-33)8-4-9-30/h3,5-7,10-15H,4,8-9,16H2,1-2H3.

What are the key properties of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile?

1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 554.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyridin-3-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 122474074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).