3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C22H21FN6O — CID 162434024

IUPAC3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3F)cc1)nn2C1CCNCC1
InChIInChI=1S/C22H21FN6O/c23-17-3-1-2-4-18(17)30-16-7-5-14(6-8-16)20-19-21(24)26-13-27-22(19)29(28-20)15-9-11-25-12-10-15/h1-8,13,15,25H,9-12H2,(H2,24,26,27)
InChIKeyQHVXYKKMMAHVQF-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.93
Rot. Bonds4

About 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162434024) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID162434024
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3F)cc1)nn2C1CCNCC1
InChIInChI=1S/C22H21FN6O/c23-17-3-1-2-4-18(17)30-16-7-5-14(6-8-16)20-19-21(24)26-13-27-22(19)29(28-20)15-9-11-25-12-10-15/h1-8,13,15,25H,9-12H2,(H2,24,26,27)
InChIKeyQHVXYKKMMAHVQF-UHFFFAOYSA-N
XLogP3.93
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
[(1R,3R)-3-[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl] acetate
CID 155003489
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
1-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719641
4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
CID 154646319
1-(1-chloropiperidin-3-yl)-3-[6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122695191
3-[4-[4-amino-1-(3-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]-2-fluorophenol
CID 175239511
cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
CID 154638056
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 162434024) is 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3F)cc1)nn2C1CCNCC1.
What is the InChIKey of 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QHVXYKKMMAHVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-17-3-1-2-4-18(17)30-16-7-5-14(6-8-16)20-19-21(24)26-13-27-22(19)29(28-20)15-9-11-25-12-10-15/h1-8,13,15,25H,9-12H2,(H2,24,26,27).
What are the key properties of 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 404.45 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162434024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).