3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine

C30H35N5O3 — CID 159059462

IUPAC3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c(C4=CCCCC4)nn(C)c23)c(OC)c1
InChIInChI=1S/C30H35N5O3/c1-20-11-12-22(25(15-20)37-4)17-35(18-23-13-14-24(36-3)16-26(23)38-5)30-29-28(31-19-32-30)27(33-34(29)2)21-9-7-6-8-10-21/h9,11-16,19H,6-8,10,17-18H2,1-5H3
InChIKeyJYGUUTZZGYXSHS-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.86
Rot. Bonds9

About 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine

3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 159059462) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID159059462
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c(C4=CCCCC4)nn(C)c23)c(OC)c1
InChIInChI=1S/C30H35N5O3/c1-20-11-12-22(25(15-20)37-4)17-35(18-23-13-14-24(36-3)16-26(23)38-5)30-29-28(31-19-32-30)27(33-34(29)2)21-9-7-6-8-10-21/h9,11-16,19H,6-8,10,17-18H2,1-5H3
InChIKeyJYGUUTZZGYXSHS-UHFFFAOYSA-N
XLogP5.86
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
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
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
N-[(2,5-dimethoxyphenyl)methyl]-8-methoxy-N-(2-morpholin-4-ylethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 4298985
1-[[3-amino-2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-methyl-4-pyridinyl]amino]-2-methylpropan-2-ol
CID 172603943
N-[(2,4-dimethoxyphenyl)methyl]-2-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 75496881
N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2838290
(6-amino-1-methylimidazo[4,5-c]pyridin-4-yl)-[(2,4-dimethoxyphenyl)methyl]carbamic acid;2-methylpropan-2-ol
CID 172729356
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 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) is 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine is COc1ccc(CN(Cc2ccc(C)cc2OC)c2ncnc3c(C4=CCCCC4)nn(C)c23)c(OC)c1.
What is the InChIKey of 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is JYGUUTZZGYXSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-20-11-12-22(25(15-20)37-4)17-35(18-23-13-14-24(36-3)16-26(23)38-5)30-29-28(31-19-32-30)27(33-34(29)2)21-9-7-6-8-10-21/h9,11-16,19H,6-8,10,17-18H2,1-5H3.
What are the key properties of 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine?
3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 513.64 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxy-4-methylphenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 159059462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).