2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile

C18H19N7 — CID 141477846

IUPAC2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C18H19N7/c19-8-10-24-9-4-7-14(11-24)25-18-15(17(20)21-12-22-18)16(23-25)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7,9-11H2,(H2,20,21,22)/t14-/m1/s1
InChIKeyWWJHPGVYBOHJHC-CQSZACIVSA-N
MW333.40 g/mol
LogP2.24
Rot. Bonds3

About 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile

2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile (PubChem CID 141477846) has the molecular formula C18H19N7 and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile
PubChem CID141477846
Molecular FormulaC18H19N7
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIInChI=1S/C18H19N7/c19-8-10-24-9-4-7-14(11-24)25-18-15(17(20)21-12-22-18)16(23-25)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7,9-11H2,(H2,20,21,22)/t14-/m1/s1
InChIKeyWWJHPGVYBOHJHC-CQSZACIVSA-N
XLogP2.24
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-3-yl)-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90446756
2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-hydroxyacetamide
CID 151590383
3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71043189
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-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
CID 175093097
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
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile (CID 141477846) is 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile is N#CCN1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1.
What is the InChIKey of 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile?
The InChIKey is WWJHPGVYBOHJHC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19N7/c19-8-10-24-9-4-7-14(11-24)25-18-15(17(20)21-12-22-18)16(23-25)13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7,9-11H2,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile?
2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 141477846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).