4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen

C31H43N7O2 — CID 159595230

About 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen

4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen (PubChem CID 159595230) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
• PubChem CID: 159595230
• Molecular Formula: C31H43N7O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.35
• IUPAC Name: 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCN(C)CC5)c4)ccc3n2C)cc1C(C)C.[H][H].[H][H]
• InChI: InChI=1S/C31H39N7O2.2H2/c1-21(2)26-18-23(7-6-22(26)3)34-31-35-27-19-24(8-9-29(27)37(31)5)40-25-10-11-32-28(20-25)30(39)33-12-13-38-16-14-36(4)15-17-38;;/h6-11,18-21H,12-17H2,1-5H3,(H,33,39)(H,34,35);2*1H
• InChIKey: MKTDVJYDSBOFGH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen (CID 159595230) is 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCN(C)CC5)c4)ccc3n2C)cc1C(C)C.[H][H].[H][H].

What is the InChIKey of 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is MKTDVJYDSBOFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2.2H2/c1-21(2)26-18-23(7-6-22(26)3)34-31-35-27-19-24(8-9-29(27)37(31)5)40-25-10-11-32-28(20-25)30(39)33-12-13-38-16-14-36(4)15-17-38;;/h6-11,18-21H,12-17H2,1-5H3,(H,33,39)(H,34,35);2*1H.

What are the key properties of 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen?

4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 545.73 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159595230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).