4-[[4-(4-chlorophenyl)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

C29H27ClN10OS — CID 164616126

About 4-[[4-(4-chlorophenyl)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-chlorophenyl)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 164616126) has the molecular formula C29H27ClN10OS and a molecular weight of 599.12 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)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-chlorophenyl)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: 164616126
• Molecular Formula: C29H27ClN10OS
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.18
• IUPAC Name: 4-[[4-(4-chlorophenyl)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: Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1
• InChI: InChI=1S/C29H27ClN10OS/c1-19-33-28(38-29(34-19)37-27-32-11-10-24(35-27)26-31-12-17-42-26)36-25(41)21-4-2-20(3-5-21)18-39-13-15-40(16-14-39)23-8-6-22(30)7-9-23/h2-12,17H,13-16,18H2,1H3,(H2,32,33,34,35,36,37,38,41)
• InChIKey: ZGRNXJMPGJMLSL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)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-chlorophenyl)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 164616126) is 4-[[4-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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 Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1.

What is the InChIKey of 4-[[4-(4-chlorophenyl)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 ZGRNXJMPGJMLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN10OS/c1-19-33-28(38-29(34-19)37-27-32-11-10-24(35-27)26-31-12-17-42-26)36-25(41)21-4-2-20(3-5-21)18-39-13-15-40(16-14-39)23-8-6-22(30)7-9-23/h2-12,17H,13-16,18H2,1H3,(H2,32,33,34,35,36,37,38,41).

What are the key properties of 4-[[4-(4-chlorophenyl)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-chlorophenyl)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 599.12 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-chlorophenyl)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 164616126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).