1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H20ClN5O — CID 7205478

IUPAC1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H20ClN5O/c1-14-3-6-16(22)11-19(14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-15-4-7-17(28-2)8-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25)
InChIKeySEGLVJFLHQLQFN-UHFFFAOYSA-N
MW393.88 g/mol
LogP4.44
Rot. Bonds6

About 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 7205478) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID7205478
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H20ClN5O/c1-14-3-6-16(22)11-19(14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-15-4-7-17(28-2)8-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25)
InChIKeySEGLVJFLHQLQFN-UHFFFAOYSA-N
XLogP4.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 7205478) is 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SEGLVJFLHQLQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-14-3-6-16(22)11-19(14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-15-4-7-17(28-2)8-5-15/h3-8,11-13H,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 393.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 7205478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).