N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C33H30F3N9O2 — CID 117081208

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C33H30F3N9O2/c34-33(35,36)23-8-5-21(6-9-23)18-45-19-38-29-30(37-16-28-39-24-3-1-2-4-25(24)40-28)41-32(42-31(29)45)44-13-11-43(12-14-44)17-22-7-10-26-27(15-22)47-20-46-26/h1-10,15,19H,11-14,16-18,20H2,(H,39,40)(H,37,41,42)
InChIKeyRIHLIQRTQKHYON-UHFFFAOYSA-N
MW641.66 g/mol
LogP5.43
Rot. Bonds8

About N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081208) has the molecular formula C33H30F3N9O2 and a molecular weight of 641.66 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117081208
Molecular FormulaC33H30F3N9O2
Molecular Weight641.66 g/mol
Exact Mass641.25
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C33H30F3N9O2/c34-33(35,36)23-8-5-21(6-9-23)18-45-19-38-29-30(37-16-28-39-24-3-1-2-4-25(24)40-28)41-32(42-31(29)45)44-13-11-43(12-14-44)17-22-7-10-26-27(15-22)47-20-46-26/h1-10,15,19H,11-14,16-18,20H2,(H,39,40)(H,37,41,42)
InChIKeyRIHLIQRTQKHYON-UHFFFAOYSA-N
XLogP5.43
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081208) is N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is RIHLIQRTQKHYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N9O2/c34-33(35,36)23-8-5-21(6-9-23)18-45-19-38-29-30(37-16-28-39-24-3-1-2-4-25(24)40-28)41-32(42-31(29)45)44-13-11-43(12-14-44)17-22-7-10-26-27(15-22)47-20-46-26/h1-10,15,19H,11-14,16-18,20H2,(H,39,40)(H,37,41,42).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 641.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).