3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

C22H34N8O2 — CID 24821918

About 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 24821918) has the molecular formula C22H34N8O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• PubChem CID: 24821918
• Molecular Formula: C22H34N8O2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.28
• IUPAC Name: 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide
• SMILES: CONC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1
• InChI: InChI=1S/C22H34N8O2/c1-14-7-8-15(18(31)29-32-6)11-17(14)25-20-26-19(24-16-9-10-23-12-16)27-21(28-20)30(5)13-22(2,3)4/h7-8,11,16,23H,9-10,12-13H2,1-6H3,(H,29,31)(H2,24,25,26,27,28)/t16-/m0/s1
• InChIKey: YXDSUWPHIMTKHI-INIZCTEOSA-N
• XLogP: 2.47
• TPSA: 116.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The IUPAC name of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide (CID 24821918) is 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide.

What is the SMILES notation for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The canonical SMILES for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1.

What is the InChIKey of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

The InChIKey is YXDSUWPHIMTKHI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H34N8O2/c1-14-7-8-15(18(31)29-32-6)11-17(14)25-20-26-19(24-16-9-10-23-12-16)27-21(28-20)30(5)13-22(2,3)4/h7-8,11,16,23H,9-10,12-13H2,1-6H3,(H,29,31)(H2,24,25,26,27,28)/t16-/m0/s1.

What are the key properties of 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide?

3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 442.57 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 24821918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).