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

C31H24N6O2 — CID 137297211

IUPAC6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccc3c(c2)NCCO3)c(Nc2ccccn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H24N6O2/c38-31-27(22-14-15-24-23(19-22)32-17-18-39-24)29(34-25-13-7-8-16-33-25)35-30-26(20-9-3-1-4-10-20)28(36-37(30)31)21-11-5-2-6-12-21/h1-16,19,32,35H,17-18H2,(H,33,34)
InChIKeyVABDKAKSWHQOAN-UHFFFAOYSA-N
MW512.57 g/mol
LogP5.97
Rot. Bonds5

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

6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297211) has the molecular formula C31H24N6O2 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID137297211
Molecular FormulaC31H24N6O2
Molecular Weight512.57 g/mol
Exact Mass512.20
IUPAC Name6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccc3c(c2)NCCO3)c(Nc2ccccn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H24N6O2/c38-31-27(22-14-15-24-23(19-22)32-17-18-39-24)29(34-25-13-7-8-16-33-25)35-30-26(20-9-3-1-4-10-20)28(36-37(30)31)21-11-5-2-6-12-21/h1-16,19,32,35H,17-18H2,(H,33,34)
InChIKeyVABDKAKSWHQOAN-UHFFFAOYSA-N
XLogP5.97
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297211) is 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1c(-c2ccc3c(c2)NCCO3)c(Nc2ccccn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12.
What is the InChIKey of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VABDKAKSWHQOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N6O2/c38-31-27(22-14-15-24-23(19-22)32-17-18-39-24)29(34-25-13-7-8-16-33-25)35-30-26(20-9-3-1-4-10-20)28(36-37(30)31)21-11-5-2-6-12-21/h1-16,19,32,35H,17-18H2,(H,33,34).
What are the key properties of 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 512.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 137297211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).