2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide

C27H32N8O3 — CID 166784715

About 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide

2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide (PubChem CID 166784715) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide
• PubChem CID: 166784715
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(OCC4CCCN4C)nc(Nc4ccccc4C(N)=O)c3C#N)C2)C1
• InChI: InChI=1S/C27H32N8O3/c1-3-22(36)35-16-27(17-35)10-12-34(15-27)25-20(13-28)24(30-21-9-5-4-8-19(21)23(29)37)31-26(32-25)38-14-18-7-6-11-33(18)2/h3-5,8-9,18H,1,6-7,10-12,14-17H2,2H3,(H2,29,37)(H,30,31,32)
• InChIKey: SDVPQMBTKCDLFM-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 140.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
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 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide (CID 166784715) is 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide is C=CC(=O)N1CC2(CCN(c3nc(OCC4CCCN4C)nc(Nc4ccccc4C(N)=O)c3C#N)C2)C1.

What is the InChIKey of 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide?

The InChIKey is SDVPQMBTKCDLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-3-22(36)35-16-27(17-35)10-12-34(15-27)25-20(13-28)24(30-21-9-5-4-8-19(21)23(29)37)31-26(32-25)38-14-18-7-6-11-33(18)2/h3-5,8-9,18H,1,6-7,10-12,14-17H2,2H3,(H2,29,37)(H,30,31,32).

What are the key properties of 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide?

2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 516.61 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-cyano-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 166784715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).