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9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H25F3N8 — CID 117089389

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36)
InChIKeyXIMVQAFVZFGFIC-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.17
Rot. Bonds6

About 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine

9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117089389) has the molecular formula C28H25F3N8 and a molecular weight of 530.56 g/mol. Its IUPAC name is 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117089389
Molecular FormulaC28H25F3N8
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36)
InChIKeyXIMVQAFVZFGFIC-UHFFFAOYSA-N
XLogP5.17
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117089389) is 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1cccc(CNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3-c2ccccc2)c1.
What is the InChIKey of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XIMVQAFVZFGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8/c29-28(30,31)21-8-6-7-20(17-21)18-33-25-24-26(39(19-34-24)22-9-2-1-3-10-22)36-27(35-25)38-15-13-37(14-16-38)23-11-4-5-12-32-23/h1-12,17,19H,13-16,18H2,(H,33,35,36).
What are the key properties of 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 530.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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