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

C25H27F3N8 — CID 117083947

IUPAC9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C25H27F3N8/c1-17(2)36-16-31-21-22(30-15-18-6-5-7-19(14-18)25(26,27)28)32-24(33-23(21)36)35-12-10-34(11-13-35)20-8-3-4-9-29-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,30,32,33)
InChIKeyQNUKIXYMCFHMSS-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.76
Rot. Bonds6

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

9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117083947) has the molecular formula C25H27F3N8 and a molecular weight of 496.54 g/mol. Its IUPAC name is 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117083947
Molecular FormulaC25H27F3N8
Molecular Weight496.54 g/mol
Exact Mass496.23
IUPAC Name9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ccccn4)CC3)nc21
InChIInChI=1S/C25H27F3N8/c1-17(2)36-16-31-21-22(30-15-18-6-5-7-19(14-18)25(26,27)28)32-24(33-23(21)36)35-12-10-34(11-13-35)20-8-3-4-9-29-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,30,32,33)
InChIKeyQNUKIXYMCFHMSS-UHFFFAOYSA-N
XLogP4.76
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117083947) is 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCN(c4ccccn4)CC3)nc21.
What is the InChIKey of 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is QNUKIXYMCFHMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8/c1-17(2)36-16-31-21-22(30-15-18-6-5-7-19(14-18)25(26,27)28)32-24(33-23(21)36)35-12-10-34(11-13-35)20-8-3-4-9-29-20/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,30,32,33).
What are the key properties of 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine?
9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 496.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117083947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).