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

C28H26N8O2 — CID 146330595

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

4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile (PubChem CID 146330595) has the molecular formula C28H26N8O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile
• PubChem CID: 146330595
• Molecular Formula: C28H26N8O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OCCc4ccccn4)nc(-c4cccc5[nH]ncc45)c3C#N)C2)C1
• InChI: InChI=1S/C28H26N8O2/c1-2-24(37)36-17-28(18-36)10-12-35(16-28)26-21(14-29)25(20-7-5-8-23-22(20)15-31-34-23)32-27(33-26)38-13-9-19-6-3-4-11-30-19/h2-8,11,15H,1,9-10,12-13,16-18H2,(H,31,34)
• InChIKey: KGFVLCDBENOAOY-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 123.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	3.13
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 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile?

The IUPAC name of 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile (CID 146330595) is 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile.

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

The canonical SMILES for 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(OCCc4ccccn4)nc(-c4cccc5[nH]ncc45)c3C#N)C2)C1.

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

The InChIKey is KGFVLCDBENOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2/c1-2-24(37)36-17-28(18-36)10-12-35(16-28)26-21(14-29)25(20-7-5-8-23-22(20)15-31-34-23)32-27(33-26)38-13-9-19-6-3-4-11-30-19/h2-8,11,15H,1,9-10,12-13,16-18H2,(H,31,34).

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

4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile has a molecular weight of 506.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indazol-4-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-2-(2-pyridin-2-ylethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).