4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide

C30H30N10OS — CID 164630301

About 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide (PubChem CID 164630301) has the molecular formula C30H30N10OS and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide
• PubChem CID: 164630301
• Molecular Formula: C30H30N10OS
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.23
• IUPAC Name: 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide
• SMILES: Cc1ccc(N2CCN(Cc3ccc(C(=O)Nc4nc(C)nc(Nc5nccc(-c6nccs6)n5)n4)cc3)CC2)cc1
• InChI: InChI=1S/C30H30N10OS/c1-20-3-9-24(10-4-20)40-16-14-39(15-17-40)19-22-5-7-23(8-6-22)26(41)36-29-33-21(2)34-30(38-29)37-28-32-12-11-25(35-28)27-31-13-18-42-27/h3-13,18H,14-17,19H2,1-2H3,(H2,32,33,34,35,36,37,38,41)
• InChIKey: NPZYEGKNWSJPQY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 124.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide?

The IUPAC name of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide (CID 164630301) is 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide.

What is the SMILES notation for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide?

The canonical SMILES for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide is Cc1ccc(N2CCN(Cc3ccc(C(=O)Nc4nc(C)nc(Nc5nccc(-c6nccs6)n5)n4)cc3)CC2)cc1.

What is the InChIKey of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide?

The InChIKey is NPZYEGKNWSJPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10OS/c1-20-3-9-24(10-4-20)40-16-14-39(15-17-40)19-22-5-7-23(8-6-22)26(41)36-29-33-21(2)34-30(38-29)37-28-32-12-11-25(35-28)27-31-13-18-42-27/h3-13,18H,14-17,19H2,1-2H3,(H2,32,33,34,35,36,37,38,41).

What are the key properties of 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide?

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide has a molecular weight of 578.71 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]benzamide is sourced from PubChem (CID 164630301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).