N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C32H30ClN7O2 — CID 74221538

About N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 74221538) has the molecular formula C32H30ClN7O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 74221538
• Molecular Formula: C32H30ClN7O2
• Molecular Weight: 580.09 g/mol
• Exact Mass: 579.21
• IUPAC Name: N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1
• InChI: InChI=1S/C32H30ClN7O2/c1-20-13-14-23(37-32-35-19-26(33)30(39-32)25-18-34-27-11-5-4-10-24(25)27)17-28(20)38-31(42)21-8-6-9-22(16-21)36-29(41)12-7-15-40(2)3/h4-14,16-19,34H,15H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/b12-7+
• InChIKey: ZYJJJROZIHDNHW-KPKJPENVSA-N
• XLogP: 6.64
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.09
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 74221538) is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1.

What is the InChIKey of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is ZYJJJROZIHDNHW-KPKJPENVSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-20-13-14-23(37-32-35-19-26(33)30(39-32)25-18-34-27-11-5-4-10-24(25)27)17-28(20)38-31(42)21-8-6-9-22(16-21)36-29(41)12-7-15-40(2)3/h4-14,16-19,34H,15H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/b12-7+.

What are the key properties of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 580.09 g/mol, XLogP of 6.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 74221538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).