3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C30H28N6O3 — CID 134307172

About 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307172) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 134307172
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(-c2c(Nc3ccnc(OC)n3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
• InChI: InChI=1S/C30H28N6O3/c1-38-22-15-13-20(14-16-22)25-27(32-23-17-18-31-30(33-23)39-2)34-28-24(19-9-5-3-6-10-19)26(35-36(28)29(25)37)21-11-7-4-8-12-21/h4,7-9,11-18,35H,3,5-6,10H2,1-2H3,(H,31,32,33)
• InChIKey: HCRCTAHQGMKATE-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307172) is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccnc(OC)n3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.

What is the InChIKey of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is HCRCTAHQGMKATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-38-22-15-13-20(14-16-22)25-27(32-23-17-18-31-30(33-23)39-2)34-28-24(19-9-5-3-6-10-19)26(35-36(28)29(25)37)21-11-7-4-8-12-21/h4,7-9,11-18,35H,3,5-6,10H2,1-2H3,(H,31,32,33).

What are the key properties of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 520.59 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).