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

C29H34N6O4 — CID 157242214

IUPAC3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C=O)C2)c(OC)c1
InChIInChI=1S/C29H34N6O4/c1-19-8-9-21(25(12-19)38-3)15-34(16-22-10-11-24(37-2)14-26(22)39-4)28-27-29(31-18-30-28)35(33-32-27)23-7-5-6-20(13-23)17-36/h8-12,14,17-18,20,23H,5-7,13,15-16H2,1-4H3
InChIKeyAVIOKSKNFUIFLE-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.69
Rot. Bonds10

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

3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde (PubChem CID 157242214) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
PubChem CID157242214
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C=O)C2)c(OC)c1
InChIInChI=1S/C29H34N6O4/c1-19-8-9-21(25(12-19)38-3)15-34(16-22-10-11-24(37-2)14-26(22)39-4)28-27-29(31-18-30-28)35(33-32-27)23-7-5-6-20(13-23)17-36/h8-12,14,17-18,20,23H,5-7,13,15-16H2,1-4H3
InChIKeyAVIOKSKNFUIFLE-UHFFFAOYSA-N
XLogP4.69
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone
CID 158044583
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
3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
CID 159059462
2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde
CID 146284828
3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139295533
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzamide
CID 33032868
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
6-cyclobutyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 171705218
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde?
The IUPAC name of 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde (CID 157242214) is 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde is COc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c2nnn3C2CCCC(C=O)C2)c(OC)c1.
What is the InChIKey of 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde?
The InChIKey is AVIOKSKNFUIFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-19-8-9-21(25(12-19)38-3)15-34(16-22-10-11-24(37-2)14-26(22)39-4)28-27-29(31-18-30-28)35(33-32-27)23-7-5-6-20(13-23)17-36/h8-12,14,17-18,20,23H,5-7,13,15-16H2,1-4H3.
What are the key properties of 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde?
3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde has a molecular weight of 530.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 157242214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).