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

C30H24N6O3 — CID 137297209

IUPAC6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccnc(OC)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H24N6O3/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/h3-18,34H,1-2H3,(H,31,32,33)
InChIKeyGTLPGWDIHKJMBA-UHFFFAOYSA-N
MW516.56 g/mol
LogP5.57
Rot. Bonds7

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

6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297209) has the molecular formula C30H24N6O3 and a molecular weight of 516.56 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID137297209
Molecular FormulaC30H24N6O3
Molecular Weight516.56 g/mol
Exact Mass516.19
IUPAC Name6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccnc(OC)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIInChI=1S/C30H24N6O3/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/h3-18,34H,1-2H3,(H,31,32,33)
InChIKeyGTLPGWDIHKJMBA-UHFFFAOYSA-N
XLogP5.57
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297209) is 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccnc(OC)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GTLPGWDIHKJMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6O3/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/h3-18,34H,1-2H3,(H,31,32,33).
What are the key properties of 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 516.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-5-[(2-methoxypyrimidin-4-yl)amino]-2,3-diphenyl-4H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 137297209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).