N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

C34H39FN8O2 — CID 154640543

About N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (PubChem CID 154640543) has the molecular formula C34H39FN8O2 and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 154640543
• Molecular Formula: C34H39FN8O2
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.32
• IUPAC Name: N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(Nc2cnn(CCC(C)(C)O)c2)nc1
• InChI: InChI=1S/C34H39FN8O2/c1-24-5-7-27(32(44)39-29-10-9-28(31(35)18-29)22-42-15-13-41(4)14-16-42)17-26(24)8-6-25-19-36-33(37-20-25)40-30-21-38-43(23-30)12-11-34(2,3)45/h5,7,9-10,17-21,23,45H,11-16,22H2,1-4H3,(H,39,44)(H,36,37,40)
• InChIKey: KPICZQVPGMFXQM-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 111.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

The IUPAC name of N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (CID 154640543) is N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

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

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

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

The InChIKey is KPICZQVPGMFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8O2/c1-24-5-7-27(32(44)39-29-10-9-28(31(35)18-29)22-42-15-13-41(4)14-16-42)17-26(24)8-6-25-19-36-33(37-20-25)40-30-21-38-43(23-30)12-11-34(2,3)45/h5,7,9-10,17-21,23,45H,11-16,22H2,1-4H3,(H,39,44)(H,36,37,40).

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

N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide has a molecular weight of 610.74 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 154640543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).