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

C29H28N10OS — CID 164626181

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

N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (PubChem CID 164626181) has the molecular formula C29H28N10OS and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 164626181
• Molecular Formula: C29H28N10OS
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1
• InChI: InChI=1S/C29H28N10OS/c1-20-32-28(37-29(33-20)36-27-31-12-11-24(34-27)26-30-13-18-41-26)35-25(40)22-9-7-21(8-10-22)19-38-14-16-39(17-15-38)23-5-3-2-4-6-23/h2-13,18H,14-17,19H2,1H3,(H2,31,32,33,34,35,36,37,40)
• InChIKey: WIMPNHGXIBYPCT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 124.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide (CID 164626181) is N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is Cc1nc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)nc(Nc2nccc(-c3nccs3)n2)n1.

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

The InChIKey is WIMPNHGXIBYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10OS/c1-20-32-28(37-29(33-20)36-27-31-12-11-24(34-27)26-30-13-18-41-26)35-25(40)22-9-7-21(8-10-22)19-38-14-16-39(17-15-38)23-5-3-2-4-6-23/h2-13,18H,14-17,19H2,1H3,(H2,31,32,33,34,35,36,37,40).

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

N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide has a molecular weight of 564.68 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-6-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-1,3,5-triazin-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 164626181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).