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

C32H26N6O2 — CID 137297439

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

6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 137297439) has the molecular formula C32H26N6O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 137297439
• Molecular Formula: C32H26N6O2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.21
• IUPAC Name: 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CN1CCOc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc21
• InChI: InChI=1S/C32H26N6O2/c1-37-18-19-40-25-16-15-23(20-24(25)37)28-30(34-26-14-8-9-17-33-26)35-31-27(21-10-4-2-5-11-21)29(36-38(31)32(28)39)22-12-6-3-7-13-22/h2-17,20,35H,18-19H2,1H3,(H,33,34)
• InChIKey: KWTGYIWJRLTUIH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-2,3-dihydro-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one (CID 137297439) is 6-(4-methyl-2,3-dihydro-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-(4-methyl-2,3-dihydro-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-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one is CN1CCOc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc21.

What is the InChIKey of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is KWTGYIWJRLTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O2/c1-37-18-19-40-25-16-15-23(20-24(25)37)28-30(34-26-14-8-9-17-33-26)35-31-27(21-10-4-2-5-11-21)29(36-38(31)32(28)39)22-12-6-3-7-13-22/h2-17,20,35H,18-19H2,1H3,(H,33,34).

What are the key properties of 6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one?

6-(4-methyl-2,3-dihydro-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 526.60 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methyl-2,3-dihydro-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 137297439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).