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

C31H21N7O — CID 137297365

IUPAC2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccc3ncccc3c2)c(Nc2ccncn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H21N7O/c39-31-27(23-13-14-24-22(18-23)12-7-16-33-24)29(35-25-15-17-32-19-34-25)36-30-26(20-8-3-1-4-9-20)28(37-38(30)31)21-10-5-2-6-11-21/h1-19,36H,(H,32,34,35)
InChIKeyRNRXHOHQASLINO-UHFFFAOYSA-N
MW507.56 g/mol
LogP6.11
Rot. Bonds5

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

2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297365) has the molecular formula C31H21N7O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID137297365
Molecular FormulaC31H21N7O
Molecular Weight507.56 g/mol
Exact Mass507.18
IUPAC Name2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccc3ncccc3c2)c(Nc2ccncn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H21N7O/c39-31-27(23-13-14-24-22(18-23)12-7-16-33-24)29(35-25-15-17-32-19-34-25)36-30-26(20-8-3-1-4-9-20)28(37-38(30)31)21-10-5-2-6-11-21/h1-19,36H,(H,32,34,35)
InChIKeyRNRXHOHQASLINO-UHFFFAOYSA-N
XLogP6.11
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297365) is 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1c(-c2ccc3ncccc3c2)c(Nc2ccncn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12.
What is the InChIKey of 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RNRXHOHQASLINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N7O/c39-31-27(23-13-14-24-22(18-23)12-7-16-33-24)29(35-25-15-17-32-19-34-25)36-30-26(20-8-3-1-4-9-20)28(37-38(30)31)21-10-5-2-6-11-21/h1-19,36H,(H,32,34,35).
What are the key properties of 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one?
2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 507.56 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyl-5-(pyrimidin-4-ylamino)-6-quinolin-6-yl-4H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 137297365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).