N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C33H36N8O — CID 130208444

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130208444) has the molecular formula C33H36N8O and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 130208444
• Molecular Formula: C33H36N8O
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.30
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncnc(-c3c(-c4ccccc4)n(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H36N8O/c1-7-29(42)36-26-20-25(22(2)19-28(26)40(5)18-17-39(3)4)37-33-35-21-34-32(38-33)30-24-15-11-12-16-27(24)41(6)31(30)23-13-9-8-10-14-23/h7-16,19-21H,1,17-18H2,2-6H3,(H,36,42)(H,34,35,37,38)
• InChIKey: CDOISGGTRDPFHQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 130208444) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(-c3c(-c4ccccc4)n(C)c4ccccc34)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is CDOISGGTRDPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O/c1-7-29(42)36-26-20-25(22(2)19-28(26)40(5)18-17-39(3)4)37-33-35-21-34-32(38-33)30-24-15-11-12-16-27(24)41(6)31(30)23-13-9-8-10-14-23/h7-16,19-21H,1,17-18H2,2-6H3,(H,36,42)(H,34,35,37,38).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 560.71 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methyl-5-[[4-(1-methyl-2-phenylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130208444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).