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

C19H16ClN5O — CID 17017510

IUPAC1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H16ClN5O/c1-12-3-6-14(9-17(12)20)25-19-16(10-23-25)18(21-11-22-19)24-13-4-7-15(26-2)8-5-13/h3-11H,1-2H3,(H,21,22,24)
InChIKeyJQXGCHCODFCYLK-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.53
Rot. Bonds4

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

1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 17017510) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID17017510
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C19H16ClN5O/c1-12-3-6-14(9-17(12)20)25-19-16(10-23-25)18(21-11-22-19)24-13-4-7-15(26-2)8-5-13/h3-11H,1-2H3,(H,21,22,24)
InChIKeyJQXGCHCODFCYLK-UHFFFAOYSA-N
XLogP4.53
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 17017510) is 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JQXGCHCODFCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-3-6-14(9-17(12)20)25-19-16(10-23-25)18(21-11-22-19)24-13-4-7-15(26-2)8-5-13/h3-11H,1-2H3,(H,21,22,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 365.82 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 17017510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).