N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

C34H43N7O2 — CID 46917568

About N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide

N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (PubChem CID 46917568) has the molecular formula C34H43N7O2 and a molecular weight of 581.77 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
• PubChem CID: 46917568
• Molecular Formula: C34H43N7O2
• Molecular Weight: 581.77 g/mol
• Exact Mass: 581.35
• IUPAC Name: N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)n(C)c1
• InChI: InChI=1S/C34H43N7O2/c1-7-23-10-9-11-24(8-2)32(23)38-33(42)25-20-30(40(5)22-25)28-14-17-35-34(36-28)37-29-13-12-27(21-31(29)43-6)41-18-15-26(16-19-41)39(3)4/h9-14,17,20-22,26H,7-8,15-16,18-19H2,1-6H3,(H,38,42)(H,35,36,37)
• InChIKey: JGIYDCCREHUVAL-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide (CID 46917568) is N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The canonical SMILES for N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2ccnc(Nc3ccc(N4CCC(N(C)C)CC4)cc3OC)n2)n(C)c1.

What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

The InChIKey is JGIYDCCREHUVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N7O2/c1-7-23-10-9-11-24(8-2)32(23)38-33(42)25-20-30(40(5)22-25)28-14-17-35-34(36-28)37-29-13-12-27(21-31(29)43-6)41-18-15-26(16-19-41)39(3)4/h9-14,17,20-22,26H,7-8,15-16,18-19H2,1-6H3,(H,38,42)(H,35,36,37).

What are the key properties of N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide?

N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide has a molecular weight of 581.77 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 46917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).