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

C29H22N6O2 — CID 134308086

IUPAC6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccncn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H22N6O2/c1-37-22-14-12-20(13-15-22)25-27(32-23-16-17-30-18-31-23)33-28-24(19-8-4-2-5-9-19)26(34-35(28)29(25)36)21-10-6-3-7-11-21/h2-18,34H,1H3,(H,30,31,32)
InChIKeyYALPZKBGCLKBJW-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.57
Rot. Bonds6

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

6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134308086) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134308086
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccncn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H22N6O2/c1-37-22-14-12-20(13-15-22)25-27(32-23-16-17-30-18-31-23)33-28-24(19-8-4-2-5-9-19)26(34-35(28)29(25)36)21-10-6-3-7-11-21/h2-18,34H,1H3,(H,30,31,32)
InChIKeyYALPZKBGCLKBJW-UHFFFAOYSA-N
XLogP5.57
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134308086) is 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccncn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YALPZKBGCLKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-37-22-14-12-20(13-15-22)25-27(32-23-16-17-30-18-31-23)33-28-24(19-8-4-2-5-9-19)26(34-35(28)29(25)36)21-10-6-3-7-11-21/h2-18,34H,1H3,(H,30,31,32).
What are the key properties of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 486.54 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134308086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).