N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine

C35H40N6O5 — CID 138684301

IUPACN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3C2CCCC(COc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C35H40N6O5/c1-42-29-15-13-25(31(18-29)44-3)20-40(21-26-14-16-30(43-2)19-32(26)45-4)34-33-35(37-23-36-34)41(39-38-33)27-10-8-9-24(17-27)22-46-28-11-6-5-7-12-28/h5-7,11-16,18-19,23-24,27H,8-10,17,20-22H2,1-4H3
InChIKeyYXRDVTRFFXZJAF-UHFFFAOYSA-N
MW624.74 g/mol
LogP6.27
Rot. Bonds13

About N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine

N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 138684301) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID138684301
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3C2CCCC(COc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C35H40N6O5/c1-42-29-15-13-25(31(18-29)44-3)20-40(21-26-14-16-30(43-2)19-32(26)45-4)34-33-35(37-23-36-34)41(39-38-33)27-10-8-9-24(17-27)22-46-28-11-6-5-7-12-28/h5-7,11-16,18-19,23-24,27H,8-10,17,20-22H2,1-4H3
InChIKeyYXRDVTRFFXZJAF-UHFFFAOYSA-N
XLogP6.27
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[(1S,3R)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexyl]methanol
CID 138684407
trans-(1S,3S)-3-[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexan-1-ol
CID 138684404
3-[7-[(2,4-dimethoxyphenyl)methyl-[(2-methoxy-4-methylphenyl)methyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclohexane-1-carbaldehyde
CID 157242214
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-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine
CID 139295533
N,N-dibenzyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine
CID 7424077
1-(2,5-dimethoxyphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410424
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
trans-(1S,2R)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylcyclopropan-1-amine
CID 100672310
cis-(1S,2S)-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylcyclopropan-1-amine
CID 124861935
4-methyl-6-[3-(phenoxymethyl)piperidin-1-yl]pyrimidine
CID 133308306
3-[(2,4-dimethoxyphenyl)methyl]-1-(2-phenylpropan-2-yl)piperidine
CID 174945032

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine (CID 138684301) is N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2ncnc3c2nnn3C2CCCC(COc3ccccc3)C2)c(OC)c1.
What is the InChIKey of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YXRDVTRFFXZJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-42-29-15-13-25(31(18-29)44-3)20-40(21-26-14-16-30(43-2)19-32(26)45-4)34-33-35(37-23-36-34)41(39-38-33)27-10-8-9-24(17-27)22-46-28-11-6-5-7-12-28/h5-7,11-16,18-19,23-24,27H,8-10,17,20-22H2,1-4H3.
What are the key properties of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine?
N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 624.74 g/mol, XLogP of 6.27, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-[3-(phenoxymethyl)cyclohexyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 138684301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).