5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

C27H27N7O2S — CID 134277794

About 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide

5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 134277794) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 134277794
• Molecular Formula: C27H27N7O2S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.19
• IUPAC Name: 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(NC)n5)s4)nc4ccccc43)C2)C1
• InChI: InChI=1S/C27H27N7O2S/c1-3-23(35)33-13-11-27(16-33)14-17(15-27)34-20-7-5-4-6-18(20)31-26(34)32-24(36)22-9-8-21(37-22)19-10-12-29-25(28-2)30-19/h3-10,12,17H,1,11,13-16H2,2H3,(H,28,29,30)(H,31,32,36)
• InChIKey: VMQYRLKWZIILQI-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (CID 134277794) is 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccnc(NC)n5)s4)nc4ccccc43)C2)C1.

What is the InChIKey of 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is VMQYRLKWZIILQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-3-23(35)33-13-11-27(16-33)14-17(15-27)34-20-7-5-4-6-18(20)31-26(34)32-24(36)22-9-8-21(37-22)19-10-12-29-25(28-2)30-19/h3-10,12,17H,1,11,13-16H2,2H3,(H,28,29,30)(H,31,32,36).

What are the key properties of 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide?

5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(methylamino)pyrimidin-4-yl]-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 134277794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).