4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C28H22F5N7 — CID 42808216

About 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42808216) has the molecular formula C28H22F5N7 and a molecular weight of 551.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

• Compound Name: 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
• PubChem CID: 42808216
• Molecular Formula: C28H22F5N7
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.19
• IUPAC Name: 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
• SMILES: Nc1c2c(-c3ccccc3F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2nn1-c1cccc(F)c1
• InChI: InChI=1S/C28H22F5N7/c29-18-6-4-8-20(16-18)40-25(34)23-24(21-9-1-2-10-22(21)30)35-27(36-26(23)37-40)39-13-11-38(12-14-39)19-7-3-5-17(15-19)28(31,32)33/h1-10,15-16H,11-14,34H2
• InChIKey: QKWCFORASUDYLP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The IUPAC name of 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42808216) is 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

What is the SMILES notation for 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The canonical SMILES for 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccccc3F)nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc2nn1-c1cccc(F)c1.

What is the InChIKey of 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The InChIKey is QKWCFORASUDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N7/c29-18-6-4-8-20(16-18)40-25(34)23-24(21-9-1-2-10-22(21)30)35-27(36-26(23)37-40)39-13-11-38(12-14-39)19-7-3-5-17(15-19)28(31,32)33/h1-10,15-16H,11-14,34H2.

What are the key properties of 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 551.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42808216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).