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

C35H41FN8O3 — CID 175048611

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

2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (PubChem CID 175048611) has the molecular formula C35H41FN8O3 and a molecular weight of 640.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 175048611
• Molecular Formula: C35H41FN8O3
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.33
• IUPAC Name: 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• SMILES: COc1nn(CCC(C)(C)O)cc1Nc1ncc(C#Cc2c(C)ccc(C(N)=O)c2-c2ccc(CN3CCN(C)CC3)c(F)c2)cn1
• InChI: InChI=1S/C35H41FN8O3/c1-23-6-10-28(32(37)45)31(25-8-9-26(29(36)18-25)21-43-16-14-42(4)15-17-43)27(23)11-7-24-19-38-34(39-20-24)40-30-22-44(41-33(30)47-5)13-12-35(2,3)46/h6,8-10,18-20,22,46H,12-17,21H2,1-5H3,(H2,37,45)(H,38,39,40)
• InChIKey: COKWOPHHYFHFKT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 134.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (CID 175048611) is 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide.

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

The canonical SMILES for 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is COc1nn(CCC(C)(C)O)cc1Nc1ncc(C#Cc2c(C)ccc(C(N)=O)c2-c2ccc(CN3CCN(C)CC3)c(F)c2)cn1.

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

The InChIKey is COKWOPHHYFHFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN8O3/c1-23-6-10-28(32(37)45)31(25-8-9-26(29(36)18-25)21-43-16-14-42(4)15-17-43)27(23)11-7-24-19-38-34(39-20-24)40-30-22-44(41-33(30)47-5)13-12-35(2,3)46/h6,8-10,18-20,22,46H,12-17,21H2,1-5H3,(H2,37,45)(H,38,39,40).

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

2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide has a molecular weight of 640.76 g/mol, XLogP of 3.95, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[[1-(3-hydroxy-3-methylbutyl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175048611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).