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

C29H23F2N7O3 — CID 122473994

About 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyrimidin-4-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-pyrimidin-4-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (PubChem CID 122473994) has the molecular formula C29H23F2N7O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyrimidin-4-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-pyrimidin-4-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile
• PubChem CID: 122473994
• Molecular Formula: C29H23F2N7O3
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.18
• IUPAC Name: 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyrimidin-4-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(c3ccncn3)C2=O)c1F
• InChI: InChI=1S/C29H23F2N7O3/c1-40-21-11-22(41-2)26(31)27(25(21)30)37-14-18-13-34-19(10-20(18)38(28(37)39)24-6-9-33-16-36-24)17-4-5-23(35-12-17)29(15-32)7-3-8-29/h4-6,9-13,16H,3,7-8,14H2,1-2H3
• InChIKey: JRXRCNFDHYHXEN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 117.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	5.45
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)-2-oxo-1-pyrimidin-4-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-pyrimidin-4-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile (CID 122473994) is 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyrimidin-4-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-pyrimidin-4-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-pyrimidin-4-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(c3ccncn3)C2=O)c1F.

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

The InChIKey is JRXRCNFDHYHXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N7O3/c1-40-21-11-22(41-2)26(31)27(25(21)30)37-14-18-13-34-19(10-20(18)38(28(37)39)24-6-9-33-16-36-24)17-4-5-23(35-12-17)29(15-32)7-3-8-29/h4-6,9-13,16H,3,7-8,14H2,1-2H3.

What are the key properties of 1-[5-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-1-pyrimidin-4-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-pyrimidin-4-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile has a molecular weight of 555.55 g/mol, XLogP of 5.45, 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)-2-oxo-1-pyrimidin-4-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 122473994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).