6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C25H17N7O2 — CID 137314068

About 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 137314068) has the molecular formula C25H17N7O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 137314068
• Molecular Formula: C25H17N7O2
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.14
• IUPAC Name: 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2c1C(c1ccccc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C25H17N7O2/c1-14-19-20(15-8-4-2-5-9-15)17(12-26)22(28)34-24(19)32(31-14)25-29-21(16-10-6-3-7-11-16)18(13-27)23(33)30-25/h2-11,20H,28H2,1H3,(H,29,30,33)
• InChIKey: DOGFPFMVFBKBQV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 146.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 137314068) is 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2c1C(c1ccccc1)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is DOGFPFMVFBKBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N7O2/c1-14-19-20(15-8-4-2-5-9-15)17(12-26)22(28)34-24(19)32(31-14)25-29-21(16-10-6-3-7-11-16)18(13-27)23(33)30-25/h2-11,20H,28H2,1H3,(H,29,30,33).

What are the key properties of 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 447.46 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-methyl-4-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 137314068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).