2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C46H50N12O7 — CID 160975392

About 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 160975392) has the molecular formula C46H50N12O7 and a molecular weight of 882.98 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 160975392
• Molecular Formula: C46H50N12O7
• Molecular Weight: 882.98 g/mol
• Exact Mass: 882.39
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: C#Cc1cc(C2CCCN2C(=O)CNCc2ccc(OC)c(OC)c2)nc(-n2ccnc2)n1.Cc1cc(C2CC(O)CN2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
• InChI: InChI=1S/C24H26N6O3.C22H24N6O4/c1-4-18-13-19(28-24(27-18)29-11-9-25-16-29)20-6-5-10-30(20)23(31)15-26-14-17-7-8-21(32-2)22(12-17)33-3;1-14-8-17(26-22(25-14)28-6-4-23-12-28)18-10-16(29)11-27(18)7-5-24-21(30)15-2-3-19-20(9-15)32-13-31-19/h1,7-9,11-13,16,20,26H,5-6,10,14-15H2,2-3H3;2-4,6,8-9,12,16,18,29H,5,7,10-11,13H2,1H3,(H,24,30)
• InChIKey: SYUKJLHEVOVMBT-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 209.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.98
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 160975392) is 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is C#Cc1cc(C2CCCN2C(=O)CNCc2ccc(OC)c(OC)c2)nc(-n2ccnc2)n1.Cc1cc(C2CC(O)CN2CCNC(=O)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.

What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is SYUKJLHEVOVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C22H24N6O4/c1-4-18-13-19(28-24(27-18)29-11-9-25-16-29)20-6-5-10-30(20)23(31)15-26-14-17-7-8-21(32-2)22(12-17)33-3;1-14-8-17(26-22(25-14)28-6-4-23-12-28)18-10-16(29)11-27(18)7-5-24-21(30)15-2-3-19-20(9-15)32-13-31-19/h1,7-9,11-13,16,20,26H,5-6,10,14-15H2,2-3H3;2-4,6,8-9,12,16,18,29H,5,7,10-11,13H2,1H3,(H,24,30).

What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?

2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 882.98 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methylamino]-1-[2-(6-ethynyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone;N-[2-[4-hydroxy-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 160975392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).