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

C29H25F2N7O3 — CID 122474032

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

1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 122474032) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-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)-1-(1-methylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• PubChem CID: 122474032
• Molecular Formula: C29H25F2N7O3
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-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(c3cnn(C)c3)C2=O)c1F
• InChI: InChI=1S/C29H25F2N7O3/c1-36-15-19(13-35-36)38-21-9-20(17-5-6-24(34-11-17)29(16-32)7-4-8-29)33-12-18(21)14-37(28(38)39)27-25(30)22(40-2)10-23(41-3)26(27)31/h5-6,9-13,15H,4,7-8,14H2,1-3H3
• InChIKey: HPBZDCWPSLVFFJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-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)-1-(1-methylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 122474032) is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-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)-1-(1-methylpyrazol-4-yl)-2-oxo-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)-1-(1-methylpyrazol-4-yl)-2-oxo-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(c3cnn(C)c3)C2=O)c1F.

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

The InChIKey is HPBZDCWPSLVFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c1-36-15-19(13-35-36)38-21-9-20(17-5-6-24(34-11-17)29(16-32)7-4-8-29)33-12-18(21)14-37(28(38)39)27-25(30)22(40-2)10-23(41-3)26(27)31/h5-6,9-13,15H,4,7-8,14H2,1-3H3.

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

1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 557.56 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-methylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 122474032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).