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

C28H25N7O2 — CID 134307304

IUPAC3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cnncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H25N7O2/c1-37-21-14-12-19(13-15-21)24-26(32-22-16-30-31-17-29-22)33-27-23(18-8-4-2-5-9-18)25(34-35(27)28(24)36)20-10-6-3-7-11-20/h3,6-8,10-17,34H,2,4-5,9H2,1H3,(H,29,31,32)
InChIKeyGLVKAUIEJYXKPE-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.25
Rot. Bonds6

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

3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307304) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307304
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3cnncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C28H25N7O2/c1-37-21-14-12-19(13-15-21)24-26(32-22-16-30-31-17-29-22)33-27-23(18-8-4-2-5-9-18)25(34-35(27)28(24)36)20-10-6-3-7-11-20/h3,6-8,10-17,34H,2,4-5,9H2,1H3,(H,29,31,32)
InChIKeyGLVKAUIEJYXKPE-UHFFFAOYSA-N
XLogP5.25
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307304) is 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-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-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3cnncn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GLVKAUIEJYXKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-37-21-14-12-19(13-15-21)24-26(32-22-16-30-31-17-29-22)33-27-23(18-8-4-2-5-9-18)25(34-35(27)28(24)36)20-10-6-3-7-11-20/h3,6-8,10-17,34H,2,4-5,9H2,1H3,(H,29,31,32).
What are the key properties of 3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(cyclohexen-1-yl)-6-(4-methoxyphenyl)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.56 g/mol, XLogP of 5.25, 6 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)-2-phenyl-5-(1,2,4-triazin-5-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).