3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

C23H22N6O3 — CID 118253311

IUPAC3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)O)C1
InChIInChI=1S/C23H22N6O3/c24-21-19-20(15-8-10-18(11-9-15)32-17-6-2-1-3-7-17)27-29(22(19)26-14-25-21)16-5-4-12-28(13-16)23(30)31/h1-3,6-11,14,16H,4-5,12-13H2,(H,30,31)(H2,24,25,26)
InChIKeyMYMXERFDEGJIPO-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.18
Rot. Bonds4

About 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid

3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 118253311) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
PubChem CID118253311
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)O)C1
InChIInChI=1S/C23H22N6O3/c24-21-19-20(15-8-10-18(11-9-15)32-17-6-2-1-3-7-17)27-29(22(19)26-14-25-21)16-5-4-12-28(13-16)23(30)31/h1-3,6-11,14,16H,4-5,12-13H2,(H,30,31)(H2,24,25,26)
InChIKeyMYMXERFDEGJIPO-UHFFFAOYSA-N
XLogP4.18
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
CID 122597709
1-[1-[1-[1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenylsulfonyl]ethenyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175840105
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 122432644
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 169098733
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one
CID 174236845
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 155787448
3-[3-[3-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]azetidine-1-carboxylic acid
CID 172775846
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenesulfinate
CID 67454088
(3R)-2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-methylpentan-1-one
CID 145124755
(2S)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
CID 134222442

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid (CID 118253311) is 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is MYMXERFDEGJIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c24-21-19-20(15-8-10-18(11-9-15)32-17-6-2-1-3-7-17)27-29(22(19)26-14-25-21)16-5-4-12-28(13-16)23(30)31/h1-3,6-11,14,16H,4-5,12-13H2,(H,30,31)(H2,24,25,26).
What are the key properties of 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid?
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118253311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).