3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

C28H38N8O — CID 59913157

About 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (PubChem CID 59913157) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
• PubChem CID: 59913157
• Molecular Formula: C28H38N8O
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.32
• IUPAC Name: 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
• SMILES: Cc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCN(Cc3ccccc3)C2)nc(N(C)CC(C)(C)C)n1
• InChI: InChI=1S/C28H38N8O/c1-19-11-12-21(24(29)37)15-23(19)31-26-32-25(33-27(34-26)35(5)18-28(2,3)4)30-22-13-14-36(17-22)16-20-9-7-6-8-10-20/h6-12,15,22H,13-14,16-18H2,1-5H3,(H2,29,37)(H2,30,31,32,33,34)/t22-/m1/s1
• InChIKey: LQCSHIYRRLRAJS-JOCHJYFZSA-N
• XLogP: 4.19
• TPSA: 112.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (CID 59913157) is 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

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

The canonical SMILES for 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1nc(N[C@@H]2CCN(Cc3ccccc3)C2)nc(N(C)CC(C)(C)C)n1.

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

The InChIKey is LQCSHIYRRLRAJS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H38N8O/c1-19-11-12-21(24(29)37)15-23(19)31-26-32-25(33-27(34-26)35(5)18-28(2,3)4)30-22-13-14-36(17-22)16-20-9-7-6-8-10-20/h6-12,15,22H,13-14,16-18H2,1-5H3,(H2,29,37)(H2,30,31,32,33,34)/t22-/m1/s1.

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

3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide has a molecular weight of 502.67 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 59913157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).