2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

C25H23N9O — CID 146330504

About 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (PubChem CID 146330504) has the molecular formula C25H23N9O and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• PubChem CID: 146330504
• Molecular Formula: C25H23N9O
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.20
• IUPAC Name: 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(-n4ccnc4)nc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1
• InChI: InChI=1S/C25H23N9O/c1-3-20(35)34-13-25(14-34)6-8-32(12-25)23-17(10-26)22(29-24(30-23)33-9-7-27-15-33)21-16(2)4-5-19-18(21)11-28-31-19/h3-5,7,9,11,15H,1,6,8,12-14H2,2H3,(H,28,31)
• InChIKey: QNGZRENALWWTDK-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 119.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (CID 146330504) is 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(-n4ccnc4)nc(-c4c(C)ccc5[nH]ncc45)c3C#N)C2)C1.

What is the InChIKey of 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The InChIKey is QNGZRENALWWTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O/c1-3-20(35)34-13-25(14-34)6-8-32(12-25)23-17(10-26)22(29-24(30-23)33-9-7-27-15-33)21-16(2)4-5-19-18(21)11-28-31-19/h3-5,7,9,11,15H,1,6,8,12-14H2,2H3,(H,28,31).

What are the key properties of 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 465.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazol-1-yl-4-(5-methyl-1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).