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

C32H32N8OS — CID 122650690

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 122650690) has the molecular formula C32H32N8OS and a molecular weight of 576.73 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide
• PubChem CID: 122650690
• Molecular Formula: C32H32N8OS
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3nccs3)c2)n1
• InChI: InChI=1S/C32H32N8OS/c1-22-3-8-27(36-30(41)24-6-4-23(5-7-24)21-40-14-12-39(2)13-15-40)18-29(22)38-32-35-10-9-28(37-32)25-17-26(20-33-19-25)31-34-11-16-42-31/h3-11,16-20H,12-15,21H2,1-2H3,(H,36,41)(H,35,37,38)
• InChIKey: CAAAKLVRRGRQHX-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide (CID 122650690) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3nccs3)c2)n1.

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

The InChIKey is CAAAKLVRRGRQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8OS/c1-22-3-8-27(36-30(41)24-6-4-23(5-7-24)21-40-14-12-39(2)13-15-40)18-29(22)38-32-35-10-9-28(37-32)25-17-26(20-33-19-25)31-34-11-16-42-31/h3-11,16-20H,12-15,21H2,1-2H3,(H,36,41)(H,35,37,38).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 576.73 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122650690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).