4-[[4-(4-methoxyphenyl)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

C30H30N10O2S — CID 164611442

About 4-[[4-(4-methoxyphenyl)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-methoxyphenyl)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 164611442) has the molecular formula C30H30N10O2S and a molecular weight of 594.71 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)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-methoxyphenyl)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: 164611442
• Molecular Formula: C30H30N10O2S
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.23
• IUPAC Name: 4-[[4-(4-methoxyphenyl)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: COc1ccc(N2CCN(Cc3ccc(C(=O)Nc4nc(C)nc(Nc5nccc(-c6nccs6)n5)n4)cc3)CC2)cc1
• InChI: InChI=1S/C30H30N10O2S/c1-20-33-29(38-30(34-20)37-28-32-12-11-25(35-28)27-31-13-18-43-27)36-26(41)22-5-3-21(4-6-22)19-39-14-16-40(17-15-39)23-7-9-24(42-2)10-8-23/h3-13,18H,14-17,19H2,1-2H3,(H2,32,33,34,35,36,37,38,41)
• InChIKey: QWSHHCCEFBVCSB-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 134.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)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-methoxyphenyl)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 164611442) is 4-[[4-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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 COc1ccc(N2CCN(Cc3ccc(C(=O)Nc4nc(C)nc(Nc5nccc(-c6nccs6)n5)n4)cc3)CC2)cc1.

What is the InChIKey of 4-[[4-(4-methoxyphenyl)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 QWSHHCCEFBVCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N10O2S/c1-20-33-29(38-30(34-20)37-28-32-12-11-25(35-28)27-31-13-18-43-27)36-26(41)22-5-3-21(4-6-22)19-39-14-16-40(17-15-39)23-7-9-24(42-2)10-8-23/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-methoxyphenyl)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-methoxyphenyl)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 594.71 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-methoxyphenyl)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 164611442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).