9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one

C19H14F3N7O2 — CID 143306636

IUPAC9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4c3C=C(OC(F)(F)F)CC4)nc2n1Cc1cccnc1
InChIInChI=1S/C19H14F3N7O2/c20-19(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/h1-2,5-8,10H,3-4,9H2,(H,26,30)
InChIKeyVLEZDHQFIAYQKY-UHFFFAOYSA-N
MW429.36 g/mol
LogP2.57
Rot. Bonds4

About 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one

9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one (PubChem CID 143306636) has the molecular formula C19H14F3N7O2 and a molecular weight of 429.36 g/mol. Its IUPAC name is 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one.

Molecular Properties

Compound Name9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one
PubChem CID143306636
Molecular FormulaC19H14F3N7O2
Molecular Weight429.36 g/mol
Exact Mass429.12
IUPAC Name9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-n3cnc4c3C=C(OC(F)(F)F)CC4)nc2n1Cc1cccnc1
InChIInChI=1S/C19H14F3N7O2/c20-19(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/h1-2,5-8,10H,3-4,9H2,(H,26,30)
InChIKeyVLEZDHQFIAYQKY-UHFFFAOYSA-N
XLogP2.57
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)benzimidazol-1-yl]-7H-purin-8-one
CID 59726930
2-ethoxy-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 146309189
9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
1-[8-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 59846395
7-(pyridin-3-ylmethyl)-2-[5-(2,2,2-trifluoroacetyl)benzimidazol-1-yl]-9H-purin-8-one
CID 11951399
9-benzyl-2-butoxy-7H-purin-8-one
CID 141175736
5-(pyridin-3-ylmethyl)-8-(trifluoromethoxy)imidazo[1,5-a]quinoxalin-4-one
CID 171355597
9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-(ethylamino)-7H-purin-8-one
CID 71011244
2-[(4-aminophenyl)methylamino]-9-[[5-bromo-2-(trifluoromethoxy)phenyl]methyl]-7H-purin-8-one
CID 42606279
9-[(2-chlorophenyl)methyl]-2-(6-isocyanobenzimidazol-1-yl)-7H-purin-8-one
CID 59846356
3-[9-[(2-chlorophenyl)methyl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
CID 70798208
2-[2-(azetidin-1-yl)-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140291

Frequently Asked Questions

What is the IUPAC name of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one?
The IUPAC name of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one (CID 143306636) is 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one.
What is the SMILES notation for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one?
The canonical SMILES for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one is O=c1[nH]c2cnc(-n3cnc4c3C=C(OC(F)(F)F)CC4)nc2n1Cc1cccnc1.
What is the InChIKey of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one?
The InChIKey is VLEZDHQFIAYQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O2/c20-19(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/h1-2,5-8,10H,3-4,9H2,(H,26,30).
What are the key properties of 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one?
9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one has a molecular weight of 429.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyridin-3-ylmethyl)-2-[6-(trifluoromethoxy)-4,5-dihydrobenzimidazol-1-yl]-7H-purin-8-one is sourced from PubChem (CID 143306636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).