5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine

C29H35Cl2N5O3Si — CID 171621142

IUPAC5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(/C=C/c4ccc(Cl)cc4)n(COCC[Si](C)(C)C)nc23)c(OC)c1
InChIInChI=1S/C29H35Cl2N5O3Si/c1-35(18-21-10-13-23(37-2)17-25(21)38-3)28-27-26(32-29(31)33-28)24(14-9-20-7-11-22(30)12-8-20)36(34-27)19-39-15-16-40(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3/b14-9+
InChIKeyZSUYVNKZYPGGPR-NTEUORMPSA-N
MW600.62 g/mol
LogP7.27
Rot. Bonds12

About 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine

5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 171621142) has the molecular formula C29H35Cl2N5O3Si and a molecular weight of 600.62 g/mol. Its IUPAC name is 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID171621142
Molecular FormulaC29H35Cl2N5O3Si
Molecular Weight600.62 g/mol
Exact Mass599.19
IUPAC Name5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(/C=C/c4ccc(Cl)cc4)n(COCC[Si](C)(C)C)nc23)c(OC)c1
InChIInChI=1S/C29H35Cl2N5O3Si/c1-35(18-21-10-13-23(37-2)17-25(21)38-3)28-27-26(32-29(31)33-28)24(14-9-20-7-11-22(30)12-8-20)36(34-27)19-39-15-16-40(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3/b14-9+
InChIKeyZSUYVNKZYPGGPR-NTEUORMPSA-N
XLogP7.27
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621100
3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621168
tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99998559
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
N-[(2,4-dimethoxyphenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115257937
4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 47521064
6-chloro-3-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3-benzoxazol-2-one
CID 9241011
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51143622

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine (CID 171621142) is 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine is COc1ccc(CN(C)c2nc(Cl)nc3c(/C=C/c4ccc(Cl)cc4)n(COCC[Si](C)(C)C)nc23)c(OC)c1.
What is the InChIKey of 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is ZSUYVNKZYPGGPR-NTEUORMPSA-N. The full InChI is InChI=1S/C29H35Cl2N5O3Si/c1-35(18-21-10-13-23(37-2)17-25(21)38-3)28-27-26(32-29(31)33-28)24(14-9-20-7-11-22(30)12-8-20)36(34-27)19-39-15-16-40(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3/b14-9+.
What are the key properties of 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 600.62 g/mol, XLogP of 7.27, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 171621142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).