4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

C21H20N6O — CID 68705228

IUPAC4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESNc1ccc(Nc2ncc3cnn(-c4ccc(O)c5c4CCCC5)c3n2)cc1
InChIInChI=1S/C21H20N6O/c22-14-5-7-15(8-6-14)25-21-23-11-13-12-24-27(20(13)26-21)18-9-10-19(28)17-4-2-1-3-16(17)18/h5-12,28H,1-4,22H2,(H,23,25,26)
InChIKeyPGFYMJTURKXERI-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.73
Rot. Bonds3

About 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol

4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 68705228) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID68705228
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESNc1ccc(Nc2ncc3cnn(-c4ccc(O)c5c4CCCC5)c3n2)cc1
InChIInChI=1S/C21H20N6O/c22-14-5-7-15(8-6-14)25-21-23-11-13-12-24-27(20(13)26-21)18-9-10-19(28)17-4-2-1-3-16(17)18/h5-12,28H,1-4,22H2,(H,23,25,26)
InChIKeyPGFYMJTURKXERI-UHFFFAOYSA-N
XLogP3.73
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 68705228) is 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is Nc1ccc(Nc2ncc3cnn(-c4ccc(O)c5c4CCCC5)c3n2)cc1.
What is the InChIKey of 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is PGFYMJTURKXERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-14-5-7-15(8-6-14)25-21-23-11-13-12-24-27(20(13)26-21)18-9-10-19(28)17-4-2-1-3-16(17)18/h5-12,28H,1-4,22H2,(H,23,25,26).
What are the key properties of 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol?
4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 372.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminoanilino)pyrazolo[3,4-d]pyrimidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 68705228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).