[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone

C25H24N6O3 — CID 122597709

IUPAC[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@@H]2CO2)C1
InChIInChI=1S/C25H24N6O3/c26-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(32)20-14-33-20/h1-3,6-11,15,17,20H,4-5,12-14H2,(H2,26,27,28)/t17-,20+/m1/s1
InChIKeyGUVVSSMCXJZVER-XLIONFOSSA-N
MW456.51 g/mol
LogP3.43
Rot. Bonds5

About [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone

[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone (PubChem CID 122597709) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
PubChem CID122597709
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@@H]2CO2)C1
InChIInChI=1S/C25H24N6O3/c26-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(32)20-14-33-20/h1-3,6-11,15,17,20H,4-5,12-14H2,(H2,26,27,28)/t17-,20+/m1/s1
InChIKeyGUVVSSMCXJZVER-XLIONFOSSA-N
XLogP3.43
TPSA111.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone with MolForge

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Related Compounds

3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
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]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 121305323
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
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
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 169098730

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone?
The IUPAC name of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone (CID 122597709) is [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone.
What is the SMILES notation for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone?
The canonical SMILES for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)[C@@H]2CO2)C1.
What is the InChIKey of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone?
The InChIKey is GUVVSSMCXJZVER-XLIONFOSSA-N. The full InChI is InChI=1S/C25H24N6O3/c26-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(32)20-14-33-20/h1-3,6-11,15,17,20H,4-5,12-14H2,(H2,26,27,28)/t17-,20+/m1/s1.
What are the key properties of [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone?
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone is sourced from PubChem (CID 122597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).