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

C27H20N8O — CID 135133341

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

6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135133341) has the molecular formula C27H20N8O and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 135133341
• Molecular Formula: C27H20N8O
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.18
• IUPAC Name: 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cn1nc(-c2ccncc2)c2c1OC(N)=C(C#N)C2c1ccc(-n2ccnc2-c2cccnc2)cc1
• InChI: InChI=1S/C27H20N8O/c1-34-27-23(24(33-34)18-8-11-30-12-9-18)22(21(15-28)25(29)36-27)17-4-6-20(7-5-17)35-14-13-32-26(35)19-3-2-10-31-16-19/h2-14,16,22H,29H2,1H3
• InChIKey: VCDAXDKETDCDEU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135133341) is 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccncc2)c2c1OC(N)=C(C#N)C2c1ccc(-n2ccnc2-c2cccnc2)cc1.

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

The InChIKey is VCDAXDKETDCDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O/c1-34-27-23(24(33-34)18-8-11-30-12-9-18)22(21(15-28)25(29)36-27)17-4-6-20(7-5-17)35-14-13-32-26(35)19-3-2-10-31-16-19/h2-14,16,22H,29H2,1H3.

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

6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 472.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-methyl-3-pyridin-4-yl-4-[4-(2-pyridin-3-ylimidazol-1-yl)phenyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135133341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).