2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide

C24H25N7O3 — CID 151590383

IUPAC2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CC(=O)NO)C1
InChIInChI=1S/C24H25N7O3/c25-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)28-31(24(21)27-15-26-23)17-5-4-12-30(13-17)14-20(32)29-33/h1-3,6-11,15,17,33H,4-5,12-14H2,(H,29,32)(H2,25,26,27)/t17-/m1/s1
InChIKeyQIJPVOFCDIPNKS-QGZVFWFLSA-N
MW459.51 g/mol
LogP3.01
Rot. Bonds6

About 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide

2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide (PubChem CID 151590383) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
PubChem CID151590383
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CC(=O)NO)C1
InChIInChI=1S/C24H25N7O3/c25-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)28-31(24(21)27-15-26-23)17-5-4-12-30(13-17)14-20(32)29-33/h1-3,6-11,15,17,33H,4-5,12-14H2,(H,29,32)(H2,25,26,27)/t17-/m1/s1
InChIKeyQIJPVOFCDIPNKS-QGZVFWFLSA-N
XLogP3.01
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-ol
CID 134224451
3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-[3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]propanamide
CID 169433383
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
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
CID 175093097
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-[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-[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
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433
4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155357665

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide (CID 151590383) is 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(CC(=O)NO)C1.
What is the InChIKey of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide?
The InChIKey is QIJPVOFCDIPNKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N7O3/c25-23-21-22(16-8-10-19(11-9-16)34-18-6-2-1-3-7-18)28-31(24(21)27-15-26-23)17-5-4-12-30(13-17)14-20(32)29-33/h1-3,6-11,15,17,33H,4-5,12-14H2,(H,29,32)(H2,25,26,27)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide?
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide has a molecular weight of 459.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide is sourced from PubChem (CID 151590383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).