3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C19H22N6O2 — CID 164854514

IUPAC3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ccc(-c2nn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H22N6O2/c20-13-3-1-12(2-4-13)16-15-17(21)22-11-23-18(15)25(24-16)14-5-7-19(8-6-14)26-9-10-27-19/h1-4,11,14H,5-10,20H2,(H2,21,22,23)
InChIKeyZOKJSIJKMURNSO-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.52
Rot. Bonds2

About 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164854514) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164854514
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ccc(-c2nn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)cc1
InChIInChI=1S/C19H22N6O2/c20-13-3-1-12(2-4-13)16-15-17(21)22-11-23-18(15)25(24-16)14-5-7-19(8-6-14)26-9-10-27-19/h1-4,11,14H,5-10,20H2,(H2,21,22,23)
InChIKeyZOKJSIJKMURNSO-UHFFFAOYSA-N
XLogP2.52
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386266
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-iodopyrazolo[3,4-d]pyrimidin-4-amine
CID 135356289
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
3-(4-methylphenyl)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 145124778
3-(4-chlorophenyl)-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633644
1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940606
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
3-[4-(4-methylphenoxy)phenyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940834
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 164854514) is 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ccc(-c2nn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZOKJSIJKMURNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c20-13-3-1-12(2-4-13)16-15-17(21)22-11-23-18(15)25(24-16)14-5-7-19(8-6-14)26-9-10-27-19/h1-4,11,14H,5-10,20H2,(H2,21,22,23).
What are the key properties of 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 366.43 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164854514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).