1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one

C32H40N6O2 — CID 159369842

About 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one

1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one (PubChem CID 159369842) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one
• PubChem CID: 159369842
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one
• SMILES: CCN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1
• InChI: InChI=1S/C32H40N6O2/c1-6-37-14-16-38(17-15-37)22-26(39)19-25-20-28(12-13-33-25)40-27-10-11-30-29(21-27)35-31(36(30)5)34-24-9-7-8-23(18-24)32(2,3)4/h7-13,18,20-21H,6,14-17,19,22H2,1-5H3,(H,34,35)
• InChIKey: LJPGCKMWPVJQBP-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one?

The IUPAC name of 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one (CID 159369842) is 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one.

What is the SMILES notation for 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one?

The canonical SMILES for 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one is CCN1CCN(CC(=O)Cc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1.

What is the InChIKey of 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one?

The InChIKey is LJPGCKMWPVJQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-6-37-14-16-38(17-15-37)22-26(39)19-25-20-28(12-13-33-25)40-27-10-11-30-29(21-27)35-31(36(30)5)34-24-9-7-8-23(18-24)32(2,3)4/h7-13,18,20-21H,6,14-17,19,22H2,1-5H3,(H,34,35).

What are the key properties of 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one?

1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one has a molecular weight of 540.71 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 159369842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).