1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C28H31F4N9O — CID 10210458

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10210458) has the molecular formula C28H31F4N9O and a molecular weight of 585.61 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 10210458
• Molecular Formula: C28H31F4N9O
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.26
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: CN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)nn(C)c3n2)CC1
• InChI: InChI=1S/C28H31F4N9O/c1-39-12-14-41(15-13-39)11-3-10-33-26-34-17-21-24(38-40(2)25(21)37-26)18-4-7-20(8-5-18)35-27(42)36-23-16-19(28(30,31)32)6-9-22(23)29/h4-9,16-17H,3,10-15H2,1-2H3,(H,33,34,37)(H2,35,36,42)
• InChIKey: ZFSSWYKTNMUXGQ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10210458) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is CN1CCN(CCCNc2ncc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)nn(C)c3n2)CC1.

What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

The InChIKey is ZFSSWYKTNMUXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N9O/c1-39-12-14-41(15-13-39)11-3-10-33-26-34-17-21-24(38-40(2)25(21)37-26)18-4-7-20(8-5-18)35-27(42)36-23-16-19(28(30,31)32)6-9-22(23)29/h4-9,16-17H,3,10-15H2,1-2H3,(H,33,34,37)(H2,35,36,42).

What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 585.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10210458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).