[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol

C29H36N6O5 — CID 138684407

IUPAC[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3[C@@H]2CCC[C@H](CO)C2)c(OC)c1
InChIInChI=1S/C29H36N6O5/c1-37-23-10-8-20(25(13-23)39-3)15-34(16-21-9-11-24(38-2)14-26(21)40-4)28-27-29(31-18-30-28)35(33-32-27)22-7-5-6-19(12-22)17-36/h8-11,13-14,18-19,22,36H,5-7,12,15-17H2,1-4H3/t19-,22+/m0/s1
InChIKeyPQXZIZNPCSEVJQ-SIKLNZKXSA-N
MW548.64 g/mol
LogP4.19
Rot. Bonds11

About [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol

[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol (PubChem CID 138684407) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol
PubChem CID138684407
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3[C@@H]2CCC[C@H](CO)C2)c(OC)c1
InChIInChI=1S/C29H36N6O5/c1-37-23-10-8-20(25(13-23)39-3)15-34(16-21-9-11-24(38-2)14-26(21)40-4)28-27-29(31-18-30-28)35(33-32-27)22-7-5-6-19(12-22)17-36/h8-11,13-14,18-19,22,36H,5-7,12,15-17H2,1-4H3/t19-,22+/m0/s1
InChIKeyPQXZIZNPCSEVJQ-SIKLNZKXSA-N
XLogP4.19
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol
CID 138684404
N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 138684301
1-[3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]ethanone
CID 158044583
3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
CID 157242214
3-(3-ethylcyclohexyl)triazolo[4,5-d]pyrimidin-7-amine
CID 139296107
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-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
[2-[(2,4-dimethoxyphenyl)methylamino]cyclopentyl]methanol
CID 103700479
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
6-cyclobutyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidin-4-amine
CID 171705218
3-cyclohexyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 112790503
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol?
The IUPAC name of [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol (CID 138684407) is [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol.
What is the SMILES notation for [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol?
The canonical SMILES for [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3[C@@H]2CCC[C@H](CO)C2)c(OC)c1.
What is the InChIKey of [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol?
The InChIKey is PQXZIZNPCSEVJQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-37-23-10-8-20(25(13-23)39-3)15-34(16-21-9-11-24(38-2)14-26(21)40-4)28-27-29(31-18-30-28)35(33-32-27)22-7-5-6-19(12-22)17-36/h8-11,13-14,18-19,22,36H,5-7,12,15-17H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol?
[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol has a molecular weight of 548.64 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol is sourced from PubChem (CID 138684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).