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

C30H22F3N9 — CID 117090074

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C30H22F3N9/c31-30(32,33)20-9-7-18(8-10-20)16-42-17-36-26-27(35-15-25-38-23-5-1-2-6-24(23)39-25)40-29(41-28(26)42)37-21-11-12-22-19(14-21)4-3-13-34-22/h1-14,17H,15-16H2,(H,38,39)(H2,35,37,40,41)
InChIKeyJNFCITOXQKZKPV-UHFFFAOYSA-N
MW565.56 g/mol
LogP6.67
Rot. Bonds7

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

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 117090074) has the molecular formula C30H22F3N9 and a molecular weight of 565.56 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID117090074
Molecular FormulaC30H22F3N9
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4ccc5ncccc5c4)nc32)cc1
InChIInChI=1S/C30H22F3N9/c31-30(32,33)20-9-7-18(8-10-20)16-42-17-36-26-27(35-15-25-38-23-5-1-2-6-24(23)39-25)40-29(41-28(26)42)37-21-11-12-22-19(14-21)4-3-13-34-22/h1-14,17H,15-16H2,(H,38,39)(H2,35,37,40,41)
InChIKeyJNFCITOXQKZKPV-UHFFFAOYSA-N
XLogP6.67
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 56.67
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-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine (CID 117090074) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4nc5ccccc5[nH]4)nc(Nc4ccc5ncccc5c4)nc32)cc1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is JNFCITOXQKZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N9/c31-30(32,33)20-9-7-18(8-10-20)16-42-17-36-26-27(35-15-25-38-23-5-1-2-6-24(23)39-25)40-29(41-28(26)42)37-21-11-12-22-19(14-21)4-3-13-34-22/h1-14,17H,15-16H2,(H,38,39)(H2,35,37,40,41).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 565.56 g/mol, XLogP of 6.67, 7 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-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 117090074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).