9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one

C38H24F6N14O4 — CID 159248690

IUPAC9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(OC(F)(F)F)ccc43)nc2n1Cc1cccnc1.O=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1
InChIInChI=1S/2C19H12F3N7O2/c20-19(21,22)31-12-3-4-15-13(6-12)25-10-29(15)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11;20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h2*1-8,10H,9H2,(H,26,30)
InChIKeyKUZVXUWVRZMRFF-UHFFFAOYSA-N
MW854.69 g/mol
LogP5.60
Rot. Bonds8

About 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one

9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one (PubChem CID 159248690) has the molecular formula C38H24F6N14O4 and a molecular weight of 854.69 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
PubChem CID159248690
Molecular FormulaC38H24F6N14O4
Molecular Weight854.69 g/mol
Exact Mass854.20
IUPAC Name9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4cc(OC(F)(F)F)ccc43)nc2n1Cc1cccnc1.O=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1
InChIInChI=1S/2C19H12F3N7O2/c20-19(21,22)31-12-3-4-15-13(6-12)25-10-29(15)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11;20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h2*1-8,10H,9H2,(H,26,30)
InChIKeyKUZVXUWVRZMRFF-UHFFFAOYSA-N
XLogP5.60
TPSA207.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.69
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Related Compounds

N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 11476663
1-Piperazineacetamide, 4-ethyl-N-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1-methyl-1H-benzimidazol-5-yl]oxy]-2-pyridinyl]-
CID 11387552
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxypyridin-2-yl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 59790182
3-[2-(5-Methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one
CID 90644313
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156014387
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(pyrazin-2-ylmethyl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156017303
[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]methanone
CID 156018212
US11834453, Example 24
CID 164575759
US11834453, Example 249
CID 162428781
US11834453, Example 236
CID 162428839
US11834453, Example 85
CID 166927857

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The IUPAC name of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one (CID 159248690) is 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one.
What is the SMILES notation for 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The canonical SMILES for 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4cc(OC(F)(F)F)ccc43)nc2n1Cc1cccnc1.O=c1[nH]c2cnc(-n3cnc4ccc(OC(F)(F)F)cc43)nc2n1Cc1cccnc1.
What is the InChIKey of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
The InChIKey is KUZVXUWVRZMRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12F3N7O2/c20-19(21,22)31-12-3-4-15-13(6-12)25-10-29(15)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11;20-19(21,22)31-12-3-4-13-15(6-12)29(10-25-13)17-24-8-14-16(27-17)28(18(30)26-14)9-11-2-1-5-23-7-11/h2*1-8,10H,9H2,(H,26,30).
What are the key properties of 9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one?
9-(pyridin-3-ylmethyl)-2-[5-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one has a molecular weight of 854.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 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]-7H-purin-8-one;9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one is sourced from PubChem (CID 159248690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).