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

C28H25F3N8 — CID 117081666

IUPACN-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-11-9-20(10-12-21)18-39-19-33-24-25(34-22-6-2-1-3-7-22)35-27(36-26(24)39)38-16-14-37(15-17-38)23-8-4-5-13-32-23/h1-13,19H,14-18H2,(H,34,35,36)
InChIKeyJSWDMMYNJNYAPF-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.36
Rot. Bonds6

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

N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081666) has the molecular formula C28H25F3N8 and a molecular weight of 530.56 g/mol. Its IUPAC name is N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117081666
Molecular FormulaC28H25F3N8
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC NameN-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H25F3N8/c29-28(30,31)21-11-9-20(10-12-21)18-39-19-33-24-25(34-22-6-2-1-3-7-22)35-27(36-26(24)39)38-16-14-37(15-17-38)23-8-4-5-13-32-23/h1-13,19H,14-18H2,(H,34,35,36)
InChIKeyJSWDMMYNJNYAPF-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081666) is N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccccc4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is JSWDMMYNJNYAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8/c29-28(30,31)21-11-9-20(10-12-21)18-39-19-33-24-25(34-22-6-2-1-3-7-22)35-27(36-26(24)39)38-16-14-37(15-17-38)23-8-4-5-13-32-23/h1-13,19H,14-18H2,(H,34,35,36).
What are the key properties of N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 530.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).