1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H20ClN5O2 — CID 1315366

IUPAC1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H20ClN5O2/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-20-17-12-26-27(21(17)25-13-24-20)16-6-4-15(22)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25)
InChIKeyIUAUXFQLDCQFKM-UHFFFAOYSA-N
MW409.88 g/mol
LogP4.14
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 1315366) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID1315366
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C21H20ClN5O2/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-20-17-12-26-27(21(17)25-13-24-20)16-6-4-15(22)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25)
InChIKeyIUAUXFQLDCQFKM-UHFFFAOYSA-N
XLogP4.14
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205478
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 16798495
1-(4-chlorophenyl)-N-(2,2-dimethoxyethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 4100004
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 2229408
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20873343
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
N'-[1-(4-ethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]propane-1,3-diamine
CID 82191658
N-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1069938
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylquinazolin-4-amine
CID 21002609
4-N-(4-chlorophenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112862488

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 1315366) is 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CCNc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IUAUXFQLDCQFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-28-18-8-3-14(11-19(18)29-2)9-10-23-20-17-12-26-27(21(17)25-13-24-20)16-6-4-15(22)5-7-16/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 409.88 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 1315366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).