4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C27H31ClN6O2 — CID 137105859

About 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 137105859) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 137105859
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: CCN1CCN(c2cc(C)c3nc(-c4c(NC[C@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C27H31ClN6O2/c1-3-33-9-11-34(12-10-33)20-13-17(2)25-22(15-20)31-26(32-25)24-21(7-8-29-27(24)36)30-16-23(35)18-5-4-6-19(28)14-18/h4-8,13-15,23,35H,3,9-12,16H2,1-2H3,(H,31,32)(H2,29,30,36)/t23-/m0/s1
• InChIKey: BRXYAENMEBTBTN-QHCPKHFHSA-N
• XLogP: 4.17
• TPSA: 100.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 137105859) is 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is CCN1CCN(c2cc(C)c3nc(-c4c(NC[C@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.

What is the InChIKey of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is BRXYAENMEBTBTN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-3-33-9-11-34(12-10-33)20-13-17(2)25-22(15-20)31-26(32-25)24-21(7-8-29-27(24)36)30-16-23(35)18-5-4-6-19(28)14-18/h4-8,13-15,23,35H,3,9-12,16H2,1-2H3,(H,31,32)(H2,29,30,36)/t23-/m0/s1.

What are the key properties of 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 507.04 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137105859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).