tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

C19H22FN7O2 — CID 165404158

IUPACtert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22FN7O2/c1-19(2,3)29-18(28)26-7-11(8-26)27-17-14(16(22)23-9-24-17)15(25-27)10-4-5-13(21)12(20)6-10/h4-6,9,11H,7-8,21H2,1-3H3,(H2,22,23,24)
InChIKeyQIFFQHBVHYEWCE-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 165404158) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
PubChem CID165404158
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Nametert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2nc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H22FN7O2/c1-19(2,3)29-18(28)26-7-11(8-26)27-17-14(16(22)23-9-24-17)15(25-27)10-4-5-13(21)12(20)6-10/h4-6,9,11H,7-8,21H2,1-3H3,(H2,22,23,24)
InChIKeyQIFFQHBVHYEWCE-UHFFFAOYSA-N
XLogP2.59
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.59
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

tert-butyl (3R)-3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 122597711
tert-butyl 3-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 163887349
tert-butyl 3-[3-[4-[4-amino-3-(3-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidine-1-carboxylate
CID 162434016
tert-butyl 4-[4-amino-3-(3-fluoro-4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 162386390
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
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CID 71513574
tert-butyl (3S)-3-[4-amino-3-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 58506806
tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl (3R)-3-[4-amino-3-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513802
tert-butyl (3R)-3-[4-amino-3-(4-cyanophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 146519136
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 165404158) is tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2nc(-c3ccc(N)c(F)c3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The InChIKey is QIFFQHBVHYEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-19(2,3)29-18(28)26-7-11(8-26)27-17-14(16(22)23-9-24-17)15(25-27)10-4-5-13(21)12(20)6-10/h4-6,9,11H,7-8,21H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-amino-3-(4-amino-3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 165404158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).