N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide

C25H30N8O2 — CID 166917941

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide (PubChem CID 166917941) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide
• PubChem CID: 166917941
• Molecular Formula: C25H30N8O2
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncnc(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C25H30N8O2/c1-31(2)10-11-32(3)22-13-23(35-5)20(12-19(22)28-16-34)29-25-27-15-26-24(30-25)18-14-33(4)21-9-7-6-8-17(18)21/h6-9,12-16H,10-11H2,1-5H3,(H,28,34)(H,26,27,29,30)
• InChIKey: ZHFDRXRBVQTTPF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide (CID 166917941) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide is COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncnc(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide?

The InChIKey is ZHFDRXRBVQTTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-31(2)10-11-32(3)22-13-23(35-5)20(12-19(22)28-16-34)29-25-27-15-26-24(30-25)18-14-33(4)21-9-7-6-8-17(18)21/h6-9,12-16H,10-11H2,1-5H3,(H,28,34)(H,26,27,29,30).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide has a molecular weight of 474.57 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-1,3,5-triazin-2-yl]amino]phenyl]formamide is sourced from PubChem (CID 166917941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).