(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C29H31N7O2 — CID 144566233

IUPAC(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)/C=C(\C#N)C(=O)N1CCCCC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C17H13N5O.C12H18N2O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2)8-11(9-13)12(15)14-6-4-3-5-7-14/h1-10H,(H3,18,19,20,21,22);8,10H,3-7H2,1-2H3/b;11-8+
InChIKeyHJYBZMOSSXVCRW-IBMQDACXSA-N
MW509.61 g/mol
LogP5.50
Rot. Bonds5

About (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144566233) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID144566233
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)/C=C(\C#N)C(=O)N1CCCCC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C17H13N5O.C12H18N2O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2)8-11(9-13)12(15)14-6-4-3-5-7-14/h1-10H,(H3,18,19,20,21,22);8,10H,3-7H2,1-2H3/b;11-8+
InChIKeyHJYBZMOSSXVCRW-IBMQDACXSA-N
XLogP5.50
TPSA133.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-[3-amino-4-(4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]piperidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 71015237
(Z)-3-cyclopropyl-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;6,7-dimethyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 144566245
ethane;2-methoxy-2-methylpropane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;4-piperidin-1-ylpiperidine-1-carbaldehyde
CID 167479551
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178016203
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
2-[1,3-dioxo-5-[1-[1-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-4-yl]piperidin-4-yl]isoindol-2-yl]-N-formylpentanamide;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 167480278
tert-butyl (3S)-4-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]phenyl]-3-hydroxypiperidine-1-carboxylate
CID 146333068
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 72714799
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 89189372
3-[3-oxo-6-[4-(piperidine-1-carbonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479649
3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71245599
2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014105

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 144566233) is (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)/C=C(\C#N)C(=O)N1CCCCC1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HJYBZMOSSXVCRW-IBMQDACXSA-N. The full InChI is InChI=1S/C17H13N5O.C12H18N2O/c18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2)8-11(9-13)12(15)14-6-4-3-5-7-14/h1-10H,(H3,18,19,20,21,22);8,10H,3-7H2,1-2H3/b;11-8+.
What are the key properties of (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
(E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 509.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144566233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).