4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine

C30H36N10 — CID 147111398

About 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 147111398) has the molecular formula C30H36N10 and a molecular weight of 536.69 g/mol. Its IUPAC name is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 147111398
• Molecular Formula: C30H36N10
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.31
• IUPAC Name: 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine
• SMILES: Nc1nc(N2CCN(c3ncnc(Nc4ccc(N5CCCCCC5)cc4)n3)CC2)ncc1Cc1ccccc1
• InChI: InChI=1S/C30H36N10/c31-27-24(20-23-8-4-3-5-9-23)21-32-29(36-27)39-16-18-40(19-17-39)30-34-22-33-28(37-30)35-25-10-12-26(13-11-25)38-14-6-1-2-7-15-38/h3-5,8-13,21-22H,1-2,6-7,14-20H2,(H2,31,32,36)(H,33,34,35,37)
• InChIKey: BMOQJOYHRUDLRF-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 112.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine (CID 147111398) is 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine is Nc1nc(N2CCN(c3ncnc(Nc4ccc(N5CCCCCC5)cc4)n3)CC2)ncc1Cc1ccccc1.

What is the InChIKey of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is BMOQJOYHRUDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10/c31-27-24(20-23-8-4-3-5-9-23)21-32-29(36-27)39-16-18-40(19-17-39)30-34-22-33-28(37-30)35-25-10-12-26(13-11-25)38-14-6-1-2-7-15-38/h3-5,8-13,21-22H,1-2,6-7,14-20H2,(H2,31,32,36)(H,33,34,35,37).

What are the key properties of 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine?

4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 536.69 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 147111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).