N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide

C32H43ClN6O2 — CID 143279143

About N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide

N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide (PubChem CID 143279143) has the molecular formula C32H43ClN6O2 and a molecular weight of 579.19 g/mol. Its IUPAC name is N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide
• PubChem CID: 143279143
• Molecular Formula: C32H43ClN6O2
• Molecular Weight: 579.19 g/mol
• Exact Mass: 578.31
• IUPAC Name: N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide
• SMILES: CCC(CCN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1)N1CCN(c2ncc(C3=NCCN3)cc2Cl)C[C@@H]1CC
• InChI: InChI=1S/C32H43ClN6O2/c1-6-26(13-17-37(5)31(40)24-10-8-23(9-11-24)12-14-32(3,4)41)39-19-18-38(22-27(39)7-2)30-28(33)20-25(21-36-30)29-34-15-16-35-29/h8-11,20-21,26-27,41H,6-7,13,15-19,22H2,1-5H3,(H,34,35)/t26?,27-/m0/s1
• InChIKey: NGIWUMKDIHMTMZ-GEVKEYJPSA-N
• XLogP: 4.05
• TPSA: 84.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.19
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?

The IUPAC name of N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide (CID 143279143) is N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide.

What is the SMILES notation for N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?

The canonical SMILES for N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide is CCC(CCN(C)C(=O)c1ccc(C#CC(C)(C)O)cc1)N1CCN(c2ncc(C3=NCCN3)cc2Cl)C[C@@H]1CC.

What is the InChIKey of N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?

The InChIKey is NGIWUMKDIHMTMZ-GEVKEYJPSA-N. The full InChI is InChI=1S/C32H43ClN6O2/c1-6-26(13-17-37(5)31(40)24-10-8-23(9-11-24)12-14-32(3,4)41)39-19-18-38(22-27(39)7-2)30-28(33)20-25(21-36-30)29-34-15-16-35-29/h8-11,20-21,26-27,41H,6-7,13,15-19,22H2,1-5H3,(H,34,35)/t26?,27-/m0/s1.

What are the key properties of N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide?

N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide has a molecular weight of 579.19 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-4-[3-chloro-5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]pentyl]-4-(3-hydroxy-3-methylbut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 143279143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).