N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H33N7O — CID 170203235

About N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 170203235) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 170203235
• Molecular Formula: C30H33N7O
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.27
• IUPAC Name: N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: C#C/C=C(\C=N\C)c1ccnc(Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc2C)n1
• InChI: InChI=1S/C30H33N7O/c1-5-6-25(20-31-3)27-13-14-32-30(34-27)35-28-19-26(12-7-22(28)2)33-29(38)24-10-8-23(9-11-24)21-37-17-15-36(4)16-18-37/h1,6-14,19-20H,15-18,21H2,2-4H3,(H,33,38)(H,32,34,35)/b25-6+,31-20+
• InChIKey: GGTNYDUHSDHLQD-REWWLYOGSA-N
• XLogP: 4.25
• TPSA: 85.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 170203235) is N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is C#C/C=C(\C=N\C)c1ccnc(Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)ccc2C)n1.

What is the InChIKey of N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is GGTNYDUHSDHLQD-REWWLYOGSA-N. The full InChI is InChI=1S/C30H33N7O/c1-5-6-25(20-31-3)27-13-14-32-30(34-27)35-28-19-26(12-7-22(28)2)33-29(38)24-10-8-23(9-11-24)21-37-17-15-36(4)16-18-37/h1,6-14,19-20H,15-18,21H2,2-4H3,(H,33,38)(H,32,34,35)/b25-6+,31-20+.

What are the key properties of N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 507.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[4-[(E)-1-methyliminopent-2-en-4-yn-2-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 170203235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).