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

C31H33FN8O2 — CID 175044839

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

2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (PubChem CID 175044839) has the molecular formula C31H33FN8O2 and a molecular weight of 568.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-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-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• PubChem CID: 175044839
• Molecular Formula: C31H33FN8O2
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide
• SMILES: COc1nn(C)cc1Nc1ncc(C#Cc2c(C)ccc(C(N)=O)c2-c2ccc(CN3CCN(C)CC3)c(F)c2)cn1
• InChI: InChI=1S/C31H33FN8O2/c1-20-5-9-25(29(33)41)28(22-7-8-23(26(32)15-22)18-40-13-11-38(2)12-14-40)24(20)10-6-21-16-34-31(35-17-21)36-27-19-39(3)37-30(27)42-4/h5,7-9,15-17,19H,11-14,18H2,1-4H3,(H2,33,41)(H,34,35,36)
• InChIKey: OTTUPXLHTJSAEI-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
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 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-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-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide (CID 175044839) is 2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-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-[(3-methoxy-1-methylpyrazol-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-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is COc1nn(C)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-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide?

The InChIKey is OTTUPXLHTJSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2/c1-20-5-9-25(29(33)41)28(22-7-8-23(26(32)15-22)18-40-13-11-38(2)12-14-40)24(20)10-6-21-16-34-31(35-17-21)36-27-19-39(3)37-30(27)42-4/h5,7-9,15-17,19H,11-14,18H2,1-4H3,(H2,33,41)(H,34,35,36).

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

2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide has a molecular weight of 568.66 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]-4-methylbenzamide is sourced from PubChem (CID 175044839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).