4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile

C29H28N8O2 — CID 161461183

About 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile

4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile (PubChem CID 161461183) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile
• PubChem CID: 161461183
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OCc4cccnc4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1
• InChI: InChI=1S/C29H28N8O2/c1-4-23(38)37-17-29(18-37)9-11-36(16-29)27-22(12-30)25(24-19(2)7-8-21-14-32-35(3)26(21)24)33-28(34-27)39-15-20-6-5-10-31-13-20/h4-8,10,13-14H,1,9,11,15-18H2,2-3H3
• InChIKey: WBVHWBFYZKLBGD-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 113.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile?

The IUPAC name of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile (CID 161461183) is 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(OCc4cccnc4)nc(-c4c(C)ccc5cnn(C)c45)c3C#N)C2)C1.

What is the InChIKey of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile?

The InChIKey is WBVHWBFYZKLBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-4-23(38)37-17-29(18-37)9-11-36(16-29)27-22(12-30)25(24-19(2)7-8-21-14-32-35(3)26(21)24)33-28(34-27)39-15-20-6-5-10-31-13-20/h4-8,10,13-14H,1,9,11,15-18H2,2-3H3.

What are the key properties of 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile?

4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile has a molecular weight of 520.60 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,6-dimethylindazol-7-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(pyridin-3-ylmethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 161461183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).