4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide

C33H33N7OS — CID 157278227

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 157278227) has the molecular formula C33H33N7OS and a molecular weight of 575.74 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
• PubChem CID: 157278227
• Molecular Formula: C33H33N7OS
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.25
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnsc3)c2)n1
• InChI: InChI=1S/C33H33N7OS/c1-23-3-8-30(37-33(41)25-6-4-24(5-7-25)21-40-13-11-39(2)12-14-40)16-26(23)17-32-35-10-9-31(38-32)28-15-27(18-34-19-28)29-20-36-42-22-29/h3-10,15-16,18-20,22H,11-14,17,21H2,1-2H3,(H,37,41)
• InChIKey: ZCGYFQFHXSMBNL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 87.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide (CID 157278227) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Cc1nccc(-c2cncc(-c3cnsc3)c2)n1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide?

The InChIKey is ZCGYFQFHXSMBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7OS/c1-23-3-8-30(37-33(41)25-6-4-24(5-7-25)21-40-13-11-39(2)12-14-40)16-26(23)17-32-35-10-9-31(38-32)28-15-27(18-34-19-28)29-20-36-42-22-29/h3-10,15-16,18-20,22H,11-14,17,21H2,1-2H3,(H,37,41).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 575.74 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 157278227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).