1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone

C30H36N6O4 — CID 158044583

IUPAC1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C(C)=O)C2)c(OC)c1
InChIInChI=1S/C30H36N6O4/c1-19-9-10-22(26(13-19)39-4)16-35(17-23-11-12-25(38-3)15-27(23)40-5)29-28-30(32-18-31-29)36(34-33-28)24-8-6-7-21(14-24)20(2)37/h9-13,15,18,21,24H,6-8,14,16-17H2,1-5H3
InChIKeyFITFGINWGHLEPG-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.08
Rot. Bonds10

About 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone

1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone (PubChem CID 158044583) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone
PubChem CID158044583
Molecular FormulaC30H36N6O4
Molecular Weight544.66 g/mol
Exact Mass544.28
IUPAC Name1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C(C)=O)C2)c(OC)c1
InChIInChI=1S/C30H36N6O4/c1-19-9-10-22(26(13-19)39-4)16-35(17-23-11-12-25(38-3)15-27(23)40-5)29-28-30(32-18-31-29)36(34-33-28)24-8-6-7-21(14-24)20(2)37/h9-13,15,18,21,24H,6-8,14,16-17H2,1-5H3
InChIKeyFITFGINWGHLEPG-UHFFFAOYSA-N
XLogP5.08
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
CID 157242214
trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol
CID 138684404
[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol
CID 138684407
N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 138684301
N-[(2,4-dimethoxyphenyl)methyl]-N-(1-methylpyrazol-4-yl)cyclopentanecarboxamide
CID 71873157
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzamide
CID 33032868
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
CID 164764068
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
N-cyclopentyl-2-(2,4-dimethoxyphenyl)acetamide
CID 17474203
5-[(2,4-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236585

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone?
The IUPAC name of 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone (CID 158044583) is 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone.
What is the SMILES notation for 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone?
The canonical SMILES for 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone is COc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C(C)=O)C2)c(OC)c1.
What is the InChIKey of 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone?
The InChIKey is FITFGINWGHLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-19-9-10-22(26(13-19)39-4)16-35(17-23-11-12-25(38-3)15-27(23)40-5)29-28-30(32-18-31-29)36(34-33-28)24-8-6-7-21(14-24)20(2)37/h9-13,15,18,21,24H,6-8,14,16-17H2,1-5H3.
What are the key properties of 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone?
1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone has a molecular weight of 544.66 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone is sourced from PubChem (CID 158044583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).