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

C28H35Cl2N5O3Si — CID 171621100

IUPAC5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)n(COCC[Si](C)(C)C)nc23)c(OC)c1
InChIInChI=1S/C28H35Cl2N5O3Si/c1-34(17-20-10-11-22(36-2)16-24(20)37-3)27-26-25(31-28(30)32-27)23(15-19-8-7-9-21(29)14-19)35(33-26)18-38-12-13-39(4,5)6/h7-11,14,16H,12-13,15,17-18H2,1-6H3
InChIKeyPVCJWFDVDNTFSN-UHFFFAOYSA-N
MW588.61 g/mol
LogP6.69
Rot. Bonds12

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

5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 171621100) has the molecular formula C28H35Cl2N5O3Si and a molecular weight of 588.61 g/mol. Its IUPAC name is 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID171621100
Molecular FormulaC28H35Cl2N5O3Si
Molecular Weight588.61 g/mol
Exact Mass587.19
IUPAC Name5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)n(COCC[Si](C)(C)C)nc23)c(OC)c1
InChIInChI=1S/C28H35Cl2N5O3Si/c1-34(17-20-10-11-22(36-2)16-24(20)37-3)27-26-25(31-28(30)32-27)23(15-19-8-7-9-21(29)14-19)35(33-26)18-38-12-13-39(4,5)6/h7-11,14,16H,12-13,15,17-18H2,1-6H3
InChIKeyPVCJWFDVDNTFSN-UHFFFAOYSA-N
XLogP6.69
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 56.69
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-[(E)-2-(4-chlorophenyl)ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621142
3-bromo-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621168
5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621071
tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
CID 171621167
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 114846461
N-[(2,4-dimethoxyphenyl)methyl]-N-methylquinolin-2-amine
CID 175769838
2,4-dimethoxy-1-[(3-methoxyphenyl)methyl]benzene
CID 173405518
[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-methoxyphenyl]methanamine
CID 106785290
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
2-[(3-chlorophenyl)methyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9251366
N-[(2,4-dimethoxyphenyl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32893963

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 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) is 5-chloro-3-[(3-chlorophenyl)methyl]-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-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine is COc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)n(COCC[Si](C)(C)C)nc23)c(OC)c1.
What is the InChIKey of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is PVCJWFDVDNTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3Si/c1-34(17-20-10-11-22(36-2)16-24(20)37-3)27-26-25(31-28(30)32-27)23(15-19-8-7-9-21(29)14-19)35(33-26)18-38-12-13-39(4,5)6/h7-11,14,16H,12-13,15,17-18H2,1-6H3.
What are the key properties of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine?
5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 588.61 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 171621100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).