7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C25H20N6O2S — CID 46479419

About 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 46479419) has the molecular formula C25H20N6O2S and a molecular weight of 468.54 g/mol. Its IUPAC name is 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• PubChem CID: 46479419
• Molecular Formula: C25H20N6O2S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.14
• IUPAC Name: 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
• SMILES: CC(C)c1ccccc1-n1c(SCc2cc(=O)n3[nH]cc(C#N)c3n2)nc2ccccc2c1=O
• InChI: InChI=1S/C25H20N6O2S/c1-15(2)18-7-4-6-10-21(18)30-24(33)19-8-3-5-9-20(19)29-25(30)34-14-17-11-22(32)31-23(28-17)16(12-26)13-27-31/h3-11,13,15,27H,14H2,1-2H3
• InChIKey: UQPSZXITHFSIBY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The IUPAC name of 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 46479419) is 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

What is the SMILES notation for 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The canonical SMILES for 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1ccccc1-n1c(SCc2cc(=O)n3[nH]cc(C#N)c3n2)nc2ccccc2c1=O.

What is the InChIKey of 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

The InChIKey is UQPSZXITHFSIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2S/c1-15(2)18-7-4-6-10-21(18)30-24(33)19-8-3-5-9-20(19)29-25(30)34-14-17-11-22(32)31-23(28-17)16(12-26)13-27-31/h3-11,13,15,27H,14H2,1-2H3.

What are the key properties of 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?

7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 468.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 46479419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).