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

C28H38N8O — CID 24821917

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

N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (PubChem CID 24821917) has the molecular formula C28H38N8O and a molecular weight of 502.67 g/mol. Its IUPAC name is N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
• PubChem CID: 24821917
• Molecular Formula: C28H38N8O
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.32
• IUPAC Name: N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1
• InChI: InChI=1S/C28H38N8O/c1-19-11-12-21(24(37)30-16-20-9-7-6-8-10-20)15-23(19)32-26-33-25(31-22-13-14-29-17-22)34-27(35-26)36(5)18-28(2,3)4/h6-12,15,22,29H,13-14,16-18H2,1-5H3,(H,30,37)(H2,31,32,33,34,35)/t22-/m0/s1
• InChIKey: RQIYUPMFDCVNSI-QFIPXVFZSA-N
• XLogP: 4.11
• TPSA: 107.10 Ų
• H-Bond Donors: 4
• 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	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (CID 24821917) is N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

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

The canonical SMILES for N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC(C)(C)C)n1.

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

The InChIKey is RQIYUPMFDCVNSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H38N8O/c1-19-11-12-21(24(37)30-16-20-9-7-6-8-10-20)15-23(19)32-26-33-25(31-22-13-14-29-17-22)34-27(35-26)36(5)18-28(2,3)4/h6-12,15,22,29H,13-14,16-18H2,1-5H3,(H,30,37)(H2,31,32,33,34,35)/t22-/m0/s1.

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

N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide has a molecular weight of 502.67 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-[[(3S)-pyrrolidin-3-yl]amino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 24821917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).