N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C31H40N6O3 — CID 23648340

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 23648340) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 23648340
• Molecular Formula: C31H40N6O3
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.32
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• SMILES: COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1
• InChI: InChI=1S/C31H40N6O3/c1-21-19-22(2)35-31(34-21)36-26-11-9-24(10-12-26)29(38)37-28(20-23-7-5-4-6-8-23)30(39)33-18-17-32-25-13-15-27(40-3)16-14-25/h9-16,19,23,28,32H,4-8,17-18,20H2,1-3H3,(H,33,39)(H,37,38)(H,34,35,36)/t28-/m0/s1
• InChIKey: PRGVGZFPDSRIPJ-NDEPHWFRSA-N
• XLogP: 5.14
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 23648340) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)cc1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The InChIKey is PRGVGZFPDSRIPJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-21-19-22(2)35-31(34-21)36-26-11-9-24(10-12-26)29(38)37-28(20-23-7-5-4-6-8-23)30(39)33-18-17-32-25-13-15-27(40-3)16-14-25/h9-16,19,23,28,32H,4-8,17-18,20H2,1-3H3,(H,33,39)(H,37,38)(H,34,35,36)/t28-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 544.70 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 23648340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).