N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C29H27N7O2 — CID 11295089

About N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 11295089) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 11295089
• Molecular Formula: C29H27N7O2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.22
• IUPAC Name: N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(OCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H27N7O2/c1-21-8-9-22(17-27(21)35-29-32-12-10-26(34-29)23-5-3-11-30-19-23)28(37)33-24-6-2-7-25(18-24)38-16-4-14-36-15-13-31-20-36/h2-3,5-13,15,17-20H,4,14,16H2,1H3,(H,33,37)(H,32,34,35)
• InChIKey: CKIWFSSOCHUNSL-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 11295089) is N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cccc(OCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is CKIWFSSOCHUNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-21-8-9-22(17-27(21)35-29-32-12-10-26(34-29)23-5-3-11-30-19-23)28(37)33-24-6-2-7-25(18-24)38-16-4-14-36-15-13-31-20-36/h2-3,5-13,15,17-20H,4,14,16H2,1H3,(H,33,37)(H,32,34,35).

What are the key properties of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 505.58 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 11295089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).