N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide

C30H31FN8O — CID 154640626

About N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide (PubChem CID 154640626) has the molecular formula C30H31FN8O and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
• PubChem CID: 154640626
• Molecular Formula: C30H31FN8O
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.26
• IUPAC Name: N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2cnn(C)c2)nc1
• InChI: InChI=1S/C30H31FN8O/c1-21-4-6-24(14-23(21)7-5-22-16-32-30(33-17-22)36-27-18-34-38(3)20-27)29(40)35-26-9-8-25(28(31)15-26)19-39-12-10-37(2)11-13-39/h4,6,8-9,14-18,20H,10-13,19H2,1-3H3,(H,35,40)(H,32,33,36)
• InChIKey: BLIUXJATLXPJSH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide (CID 154640626) is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide.

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

The canonical SMILES for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2cnn(C)c2)nc1.

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

The InChIKey is BLIUXJATLXPJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O/c1-21-4-6-24(14-23(21)7-5-22-16-32-30(33-17-22)36-27-18-34-38(3)20-27)29(40)35-26-9-8-25(28(31)15-26)19-39-12-10-37(2)11-13-39/h4,6,8-9,14-18,20H,10-13,19H2,1-3H3,(H,35,40)(H,32,33,36).

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

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide has a molecular weight of 538.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]benzamide is sourced from PubChem (CID 154640626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).