(E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide

C34H35N7O — CID 161302527

About (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide (PubChem CID 161302527) has the molecular formula C34H35N7O and a molecular weight of 557.70 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide
• PubChem CID: 161302527
• Molecular Formula: C34H35N7O
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.29
• IUPAC Name: (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide
• SMILES: C=C(Nc1cccc(Nc2ncc(C)c(-c3c[nH]c4ccc(C)cc34)n2)c1)c1ccc(NC(=O)/C=C/CN(C)C)cc1
• InChI: InChI=1S/C34H35N7O/c1-22-11-16-31-29(18-22)30(21-35-31)33-23(2)20-36-34(40-33)39-28-9-6-8-27(19-28)37-24(3)25-12-14-26(15-13-25)38-32(42)10-7-17-41(4)5/h6-16,18-21,35,37H,3,17H2,1-2,4-5H3,(H,38,42)(H,36,39,40)/b10-7+
• InChIKey: ZLHYFODMVWUUJD-JXMROGBWSA-N
• XLogP: 7.12
• TPSA: 97.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	7.12
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 (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide (CID 161302527) is (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide is C=C(Nc1cccc(Nc2ncc(C)c(-c3c[nH]c4ccc(C)cc34)n2)c1)c1ccc(NC(=O)/C=C/CN(C)C)cc1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide?

The InChIKey is ZLHYFODMVWUUJD-JXMROGBWSA-N. The full InChI is InChI=1S/C34H35N7O/c1-22-11-16-31-29(18-22)30(21-35-31)33-23(2)20-36-34(40-33)39-28-9-6-8-27(19-28)37-24(3)25-12-14-26(15-13-25)38-32(42)10-7-17-41(4)5/h6-16,18-21,35,37H,3,17H2,1-2,4-5H3,(H,38,42)(H,36,39,40)/b10-7+.

What are the key properties of (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 7.12, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide is sourced from PubChem (CID 161302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).