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

C30H27F3N10 — CID 117084508

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C30H27F3N10/c31-30(32,33)21-10-8-20(9-11-21)18-43-19-36-26-27(35-17-24-37-22-5-1-2-6-23(22)38-24)39-29(40-28(26)43)42-15-13-41(14-16-42)25-7-3-4-12-34-25/h1-12,19H,13-18H2,(H,37,38)(H,35,39,40)
InChIKeyLLDFBGGDDWYKPU-UHFFFAOYSA-N
MW584.61 g/mol
LogP5.10
Rot. Bonds7

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

N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084508) has the molecular formula C30H27F3N10 and a molecular weight of 584.61 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084508
Molecular FormulaC30H27F3N10
Molecular Weight584.61 g/mol
Exact Mass584.24
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C30H27F3N10/c31-30(32,33)21-10-8-20(9-11-21)18-43-19-36-26-27(35-17-24-37-22-5-1-2-6-23(22)38-24)39-29(40-28(26)43)42-15-13-41(14-16-42)25-7-3-4-12-34-25/h1-12,19H,13-18H2,(H,37,38)(H,35,39,40)
InChIKeyLLDFBGGDDWYKPU-UHFFFAOYSA-N
XLogP5.10
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084508) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is LLDFBGGDDWYKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N10/c31-30(32,33)21-10-8-20(9-11-21)18-43-19-36-26-27(35-17-24-37-22-5-1-2-6-23(22)38-24)39-29(40-28(26)43)42-15-13-41(14-16-42)25-7-3-4-12-34-25/h1-12,19H,13-18H2,(H,37,38)(H,35,39,40).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 584.61 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).