1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C27H29F4N9O2 — CID 165404316

About 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404316) has the molecular formula C27H29F4N9O2 and a molecular weight of 587.58 g/mol. Its IUPAC name is 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 165404316
• Molecular Formula: C27H29F4N9O2
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.24
• IUPAC Name: 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
• SMILES: CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C27H29F4N9O2/c1-38-6-8-39(9-7-38)14-17-2-4-18(13-19(17)27(29,30)31)35-26(42)36-21-5-3-16(12-20(21)28)23-22-24(32)33-15-34-25(22)40(37-23)10-11-41/h2-5,12-13,15,41H,6-11,14H2,1H3,(H2,32,33,34)(H2,35,36,42)
• InChIKey: BSUYKBJHUMCBEQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 137.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404316) is 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nn(CCO)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC1.

What is the InChIKey of 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

The InChIKey is BSUYKBJHUMCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N9O2/c1-38-6-8-39(9-7-38)14-17-2-4-18(13-19(17)27(29,30)31)35-26(42)36-21-5-3-16(12-20(21)28)23-22-24(32)33-15-34-25(22)40(37-23)10-11-41/h2-5,12-13,15,41H,6-11,14H2,1H3,(H2,32,33,34)(H2,35,36,42).

What are the key properties of 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 587.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).