(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C24H26ClN7O2 — CID 71043160

IUPAC(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)10-15(11-26)23(34)31-8-4-5-16(12-31)32-22-19(21(27)28-13-29-22)20(30-32)14-6-7-17(25)18(33)9-14/h6-7,9-10,13,16,33H,4-5,8,12H2,1-3H3,(H2,27,28,29)/b15-10+/t16-/m1/s1
InChIKeyOCONBWREYYUAPF-AAGJOFLKSA-N
MW479.97 g/mol
LogP4.09
Rot. Bonds3

About (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 71043160) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID71043160
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H26ClN7O2/c1-24(2,3)10-15(11-26)23(34)31-8-4-5-16(12-31)32-22-19(21(27)28-13-29-22)20(30-32)14-6-7-17(25)18(33)9-14/h6-7,9-10,13,16,33H,4-5,8,12H2,1-3H3,(H2,27,28,29)/b15-10+/t16-/m1/s1
InChIKeyOCONBWREYYUAPF-AAGJOFLKSA-N
XLogP4.09
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 71043160) is (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is CC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is OCONBWREYYUAPF-AAGJOFLKSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-24(2,3)10-15(11-26)23(34)31-8-4-5-16(12-31)32-22-19(21(27)28-13-29-22)20(30-32)14-6-7-17(25)18(33)9-14/h6-7,9-10,13,16,33H,4-5,8,12H2,1-3H3,(H2,27,28,29)/b15-10+/t16-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 479.97 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 71043160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).