6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

C27H22F3N9 — CID 117089926

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(NCc4cccnc4)nc32)cc1
InChIInChI=1S/C27H22F3N9/c28-27(29,30)19-9-7-17(8-10-19)15-39-16-34-23-24(32-14-22-35-20-5-1-2-6-21(20)36-22)37-26(38-25(23)39)33-13-18-4-3-11-31-12-18/h1-12,16H,13-15H2,(H,35,36)(H2,32,33,37,38)
InChIKeyVZBTWIJXHCWNDC-UHFFFAOYSA-N
MW529.53 g/mol
LogP5.39
Rot. Bonds8

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117089926) has the molecular formula C27H22F3N9 and a molecular weight of 529.53 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117089926
Molecular FormulaC27H22F3N9
Molecular Weight529.53 g/mol
Exact Mass529.20
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(NCc4cccnc4)nc32)cc1
InChIInChI=1S/C27H22F3N9/c28-27(29,30)19-9-7-17(8-10-19)15-39-16-34-23-24(32-14-22-35-20-5-1-2-6-21(20)36-22)37-26(38-25(23)39)33-13-18-4-3-11-31-12-18/h1-12,16H,13-15H2,(H,35,36)(H2,32,33,37,38)
InChIKeyVZBTWIJXHCWNDC-UHFFFAOYSA-N
XLogP5.39
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.53
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117089926) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(NCc4cccnc4)nc32)cc1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is VZBTWIJXHCWNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N9/c28-27(29,30)19-9-7-17(8-10-19)15-39-16-34-23-24(32-14-22-35-20-5-1-2-6-21(20)36-22)37-26(38-25(23)39)33-13-18-4-3-11-31-12-18/h1-12,16H,13-15H2,(H,35,36)(H2,32,33,37,38).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 529.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117089926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).