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

C29H26N6O2 — CID 134308023

IUPAC3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H26N6O2/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/h3,6-8,10-18,34H,2,4-5,9H2,1H3,(H,30,31,32)
InChIKeyYMZOUGHSYRVEJP-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.86
Rot. Bonds6

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

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134308023) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134308023
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ccncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H26N6O2/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/h3,6-8,10-18,34H,2,4-5,9H2,1H3,(H,30,31,32)
InChIKeyYMZOUGHSYRVEJP-UHFFFAOYSA-N
XLogP5.86
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134308023) is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ccncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YMZOUGHSYRVEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/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/h3,6-8,10-18,34H,2,4-5,9H2,1H3,(H,30,31,32).
What are the key properties of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 490.57 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(pyrimidin-4-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).