4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

C31H36N8O2 — CID 146330645

About 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile

4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (PubChem CID 146330645) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• PubChem CID: 146330645
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4c(C)ccc5cnn(C6CC6)c45)c3C#N)C2)C1
• InChI: InChI=1S/C31H36N8O2/c1-4-25(40)38-18-31(19-38)11-13-37(17-31)29-24(14-32)27(34-30(35-29)41-16-23-6-5-12-36(23)3)26-20(2)7-8-21-15-33-39(28(21)26)22-9-10-22/h4,7-8,15,22-23H,1,5-6,9-13,16-19H2,2-3H3/t23-/m0/s1
• InChIKey: PVMAAKGASXWENP-QHCPKHFHSA-N
• XLogP: 3.71
• TPSA: 103.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.71
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-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile (CID 146330645) is 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc(OC[C@@H]4CCCN4C)nc(-c4c(C)ccc5cnn(C6CC6)c45)c3C#N)C2)C1.

What is the InChIKey of 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

The InChIKey is PVMAAKGASXWENP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-4-25(40)38-18-31(19-38)11-13-37(17-31)29-24(14-32)27(34-30(35-29)41-16-23-6-5-12-36(23)3)26-20(2)7-8-21-15-33-39(28(21)26)22-9-10-22/h4,7-8,15,22-23H,1,5-6,9-13,16-19H2,2-3H3/t23-/m0/s1.

What are the key properties of 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile?

4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile has a molecular weight of 552.68 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-cyclopropyl-6-methylindazol-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).