9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one

C27H26F3N7O2 — CID 129139816

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one
SMILESCCC(CC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H26F3N7O2/c1-4-18(5-2)39-25-19(7-6-12-31-25)22-32-13-20-24(35-22)37(26(38)33-20)14-16-8-10-17(11-9-16)23-34-21(15-36(23)3)27(28,29)30/h6-13,15,18H,4-5,14H2,1-3H3,(H,33,38)
InChIKeyUQDBWSDKYPFYNF-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.22
Rot. Bonds8

About 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one (PubChem CID 129139816) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one
PubChem CID129139816
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one
SMILESCCC(CC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1
InChIInChI=1S/C27H26F3N7O2/c1-4-18(5-2)39-25-19(7-6-12-31-25)22-32-13-20-24(35-22)37(26(38)33-20)14-16-8-10-17(11-9-16)23-34-21(15-36(23)3)27(28,29)30/h6-13,15,18H,4-5,14H2,1-3H3,(H,33,38)
InChIKeyUQDBWSDKYPFYNF-UHFFFAOYSA-N
XLogP5.22
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Dsr-6434
CID 25071151
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
3-(4-ethoxyphenyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 25183355
(S)-(3-((9-ethyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(3-methoxyazetidin-1-yl)methanone
CID 90166703
Alflutinib
CID 118861389
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-(4-(1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl)benzyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
CID 165135384
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
(R)-2-(1H-benzo[d]imidazol-1-yl)-9-(8-fluorochroman-4-yl)-7H-purin-8(9H)-one
CID 11844913
2-(benzimidazol-1-yl)-9-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 11951225
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(pyridin-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 16064711
2-{4-[2-(Trifluoromethyl)phenoxy]piperidin-1-yl}-9H-purine
CID 24855892

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one (CID 129139816) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one is CCC(CC)Oc1ncccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one?
The InChIKey is UQDBWSDKYPFYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-4-18(5-2)39-25-19(7-6-12-31-25)22-32-13-20-24(35-22)37(26(38)33-20)14-16-8-10-17(11-9-16)23-34-21(15-36(23)3)27(28,29)30/h6-13,15,18H,4-5,14H2,1-3H3,(H,33,38).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one has a molecular weight of 537.55 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pentan-3-yloxy-3-pyridinyl)-7H-purin-8-one is sourced from PubChem (CID 129139816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).