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

C24H22F2N6O3 — CID 122474082

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

1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile (PubChem CID 122474082) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile
• PubChem CID: 122474082
• Molecular Formula: C24H22F2N6O3
• Molecular Weight: 480.48 g/mol
• Exact Mass: 480.17
• IUPAC Name: 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C3(C#N)CC3)C2=O)c1F
• InChI: InChI=1S/C24H22F2N6O3/c1-13-15(11-30(2)29-13)16-7-17-14(9-28-16)10-31(23(33)32(17)24(12-27)5-6-24)22-20(25)18(34-3)8-19(35-4)21(22)26/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: RUGJRIONWACIIB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 96.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.48
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile (CID 122474082) is 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile.

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

The canonical SMILES for 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(C3(C#N)CC3)C2=O)c1F.

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

The InChIKey is RUGJRIONWACIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c1-13-15(11-30(2)29-13)16-7-17-14(9-28-16)10-31(23(33)32(17)24(12-27)5-6-24)22-20(25)18(34-3)8-19(35-4)21(22)26/h7-9,11H,5-6,10H2,1-4H3.

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

1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 480.48 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 122474082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).