9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane

C38H26F6N14O2S — CID 162002335

IUPAC9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane
SMILESFC(F)(F)Oc1ccc2c(c1)ncn2-c1ncc2ncn(Cc3cccnc3)c2n1.FC(F)(F)Oc1ccc2ncn(-c3ncc4ncn(Cc5cccnc5)c4n3)c2c1.S
InChIInChI=1S/2C19H12F3N7O.H2S/c20-19(21,22)30-13-3-4-16-14(6-13)26-11-29(16)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;20-19(21,22)30-13-3-4-14-16(6-13)29(11-26-14)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;/h2*1-8,10-11H,9H2;1H2
InChIKeyYSJMFVOWTLUQQU-UHFFFAOYSA-N
MW856.78 g/mol
LogP7.13
Rot. Bonds8

About 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane

9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane (PubChem CID 162002335) has the molecular formula C38H26F6N14O2S and a molecular weight of 856.78 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane.

Molecular Properties

Compound Name9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane
PubChem CID162002335
Molecular FormulaC38H26F6N14O2S
Molecular Weight856.78 g/mol
Exact Mass856.20
IUPAC Name9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane
SMILESFC(F)(F)Oc1ccc2c(c1)ncn2-c1ncc2ncn(Cc3cccnc3)c2n1.FC(F)(F)Oc1ccc2ncn(-c3ncc4ncn(Cc5cccnc5)c4n3)c2c1.S
InChIInChI=1S/2C19H12F3N7O.H2S/c20-19(21,22)30-13-3-4-16-14(6-13)26-11-29(16)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;20-19(21,22)30-13-3-4-14-16(6-13)29(11-26-14)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;/h2*1-8,10-11H,9H2;1H2
InChIKeyYSJMFVOWTLUQQU-UHFFFAOYSA-N
XLogP7.13
TPSA167.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.78
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane with MolForge

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Related Compounds

6-Fluoro-8-methoxy-3,4-dimethyl-1-(2-methyl-3-pyridinyl)imidazo[1,5-a]quinoxaline
CID 42630073
8-(Difluoromethoxy)-6-fluoro-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline
CID 49821304
3,4-Dimethyl-1-(4-methylpyridin-3-yl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxaline
CID 56648769
3,4-Dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxaline
CID 56648857
3-[2-(5-Methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one
CID 90644313
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145963985
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145973964
US11834453, Example 249
CID 162428781
US11834453, Example 236
CID 162428839
US11834453, Example 85
CID 166927857
US11834453, Example 299
CID 166927936
US11834453, Example 229
CID 167318580

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane?
The IUPAC name of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane (CID 162002335) is 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane.
What is the SMILES notation for 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane?
The canonical SMILES for 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane is FC(F)(F)Oc1ccc2c(c1)ncn2-c1ncc2ncn(Cc3cccnc3)c2n1.FC(F)(F)Oc1ccc2ncn(-c3ncc4ncn(Cc5cccnc5)c4n3)c2c1.S.
What is the InChIKey of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane?
The InChIKey is YSJMFVOWTLUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12F3N7O.H2S/c20-19(21,22)30-13-3-4-16-14(6-13)26-11-29(16)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;20-19(21,22)30-13-3-4-14-16(6-13)29(11-26-14)18-24-8-15-17(27-18)28(10-25-15)9-12-2-1-5-23-7-12;/h2*1-8,10-11H,9H2;1H2.
What are the key properties of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane?
9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane has a molecular weight of 856.78 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]purine;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]purine;sulfane is sourced from PubChem (CID 162002335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).