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

C33H34N8OS — CID 122650689

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

N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 122650689) has the molecular formula C33H34N8OS and a molecular weight of 590.76 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 122650689
• Molecular Formula: C33H34N8OS
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.26
• IUPAC Name: N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1cnc(-c2cncc(-c3ccnc(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)s1
• InChI: InChI=1S/C33H34N8OS/c1-22-4-9-28(37-31(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)32-36-18-23(2)43-32/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39)
• InChIKey: CAMZXNIVTYLQCA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 122650689) is N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cnc(-c2cncc(-c3ccnc(Nc4cc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)ccc4C)n3)c2)s1.

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

The InChIKey is CAMZXNIVTYLQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8OS/c1-22-4-9-28(37-31(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)32-36-18-23(2)43-32/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39).

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

N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 590.76 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-[5-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 122650689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).