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

C29H22N6O2 — CID 134307281

IUPAC6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncccn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H22N6O2/c1-37-22-15-13-20(14-16-22)24-26(33-29-30-17-8-18-31-29)32-27-23(19-9-4-2-5-10-19)25(34-35(27)28(24)36)21-11-6-3-7-12-21/h2-18,34H,1H3,(H,30,31,33)
InChIKeyBTGXGXMRGWQWHW-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.57
Rot. Bonds6

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

6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307281) 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-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307281
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2c(Nc3ncccn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C29H22N6O2/c1-37-22-15-13-20(14-16-22)24-26(33-29-30-17-8-18-31-29)32-27-23(19-9-4-2-5-10-19)25(34-35(27)28(24)36)21-11-6-3-7-12-21/h2-18,34H,1H3,(H,30,31,33)
InChIKeyBTGXGXMRGWQWHW-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-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307281) is 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2c(Nc3ncccn3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BTGXGXMRGWQWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c1-37-22-15-13-20(14-16-22)24-26(33-29-30-17-8-18-31-29)32-27-23(19-9-4-2-5-10-19)25(34-35(27)28(24)36)21-11-6-3-7-12-21/h2-18,34H,1H3,(H,30,31,33).
What are the key properties of 6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyrimidin-2-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-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).