3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile

C30H25N7O3 — CID 142643075

IUPAC3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
SMILESCc1nc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3cccc(C4=NCCN4C)c3)c2[nH]1
InChIInChI=1S/C30H25N7O3/c1-19-33-26-27(34-19)35-30(36-29(26)39-23-10-6-9-22(16-23)28-32-13-14-37(28)2)40-25-15-21(17-31)11-12-24(25)38-18-20-7-4-3-5-8-20/h3-12,15-16H,13-14,18H2,1-2H3,(H,33,34,35,36)
InChIKeyCTKVOJZFYAPAGL-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.39
Rot. Bonds8

About 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile

3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile (PubChem CID 142643075) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
PubChem CID142643075
Molecular FormulaC30H25N7O3
Molecular Weight531.58 g/mol
Exact Mass531.20
IUPAC Name3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
SMILESCc1nc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3cccc(C4=NCCN4C)c3)c2[nH]1
InChIInChI=1S/C30H25N7O3/c1-19-33-26-27(34-19)35-30(36-29(26)39-23-10-6-9-22(16-23)28-32-13-14-37(28)2)40-25-15-21(17-31)11-12-24(25)38-18-20-7-4-3-5-8-20/h3-12,15-16H,13-14,18H2,1-2H3,(H,33,34,35,36)
InChIKeyCTKVOJZFYAPAGL-UHFFFAOYSA-N
XLogP5.39
TPSA121.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618161
3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618117
ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylbutanoate
CID 21198328
methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
CID 18782177
4-methoxy-3-[[8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-6-yl]oxy]benzenecarboximidamide
CID 18916696
2-chloro-6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]sulfanyl]-N,N-dimethylbenzamide
CID 150760646
3-[9-benzyl-8-methyl-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]purin-6-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916976
3-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-(dimethylamino)benzonitrile
CID 18916657
tert-butyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21198227
[6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 23442197
tert-butyl 2-[6-(benzylamino)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-5-nitropyrimidin-4-yl]oxy-4-cyanobenzoate
CID 18916785
[amino-[3-[[6-(3-carboxyphenoxy)-8-methyl-7H-purin-2-yl]oxy]-4-phenoxyphenyl]methylidene]azanium
CID 123537459

Frequently Asked Questions

What is the IUPAC name of 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile (CID 142643075) is 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile is Cc1nc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3cccc(C4=NCCN4C)c3)c2[nH]1.
What is the InChIKey of 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile?
The InChIKey is CTKVOJZFYAPAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O3/c1-19-33-26-27(34-19)35-30(36-29(26)39-23-10-6-9-22(16-23)28-32-13-14-37(28)2)40-25-15-21(17-31)11-12-24(25)38-18-20-7-4-3-5-8-20/h3-12,15-16H,13-14,18H2,1-2H3,(H,33,34,35,36).
What are the key properties of 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile?
3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile has a molecular weight of 531.58 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 142643075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).