3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H21FN6O — CID 162386400

IUPAC3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ccc(-c2nn(C3CC(OCc4ccccc4)C3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H21FN6O/c23-17-8-14(6-7-18(17)24)20-19-21(25)26-12-27-22(19)29(28-20)15-9-16(10-15)30-11-13-4-2-1-3-5-13/h1-8,12,15-16H,9-11,24H2,(H2,25,26,27)
InChIKeyIBYGDNBSMJTCST-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.72
Rot. Bonds5

About 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162386400) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162386400
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ccc(-c2nn(C3CC(OCc4ccccc4)C3)c3ncnc(N)c23)cc1F
InChIInChI=1S/C22H21FN6O/c23-17-8-14(6-7-18(17)24)20-19-21(25)26-12-27-22(19)29(28-20)15-9-16(10-15)30-11-13-4-2-1-3-5-13/h1-8,12,15-16H,9-11,24H2,(H2,25,26,27)
InChIKeyIBYGDNBSMJTCST-UHFFFAOYSA-N
XLogP3.72
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 162386400) is 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ccc(-c2nn(C3CC(OCc4ccccc4)C3)c3ncnc(N)c23)cc1F.
What is the InChIKey of 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IBYGDNBSMJTCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-17-8-14(6-7-18(17)24)20-19-21(25)26-12-27-22(19)29(28-20)15-9-16(10-15)30-11-13-4-2-1-3-5-13/h1-8,12,15-16H,9-11,24H2,(H2,25,26,27).
What are the key properties of 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 404.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-fluorophenyl)-1-(3-phenylmethoxycyclobutyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162386400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).