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

C25H28ClN7O2 — CID 71043187

IUPAC(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cc(-c2nn([C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)c3ncnc(N)c23)ccc1Cl
InChIInChI=1S/C25H28ClN7O2/c1-25(2,3)11-16(12-27)24(34)32-9-5-6-17(13-32)33-23-20(22(28)29-14-30-23)21(31-33)15-7-8-18(26)19(10-15)35-4/h7-8,10-11,14,17H,5-6,9,13H2,1-4H3,(H2,28,29,30)/b16-11+/t17-/m1/s1
InChIKeyKLPDDMWRDIHFAR-ABPVARSCSA-N
MW494.00 g/mol
LogP4.40
Rot. Bonds4

About (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 71043187) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID71043187
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cc(-c2nn([C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)c3ncnc(N)c23)ccc1Cl
InChIInChI=1S/C25H28ClN7O2/c1-25(2,3)11-16(12-27)24(34)32-9-5-6-17(13-32)33-23-20(22(28)29-14-30-23)21(31-33)15-7-8-18(26)19(10-15)35-4/h7-8,10-11,14,17H,5-6,9,13H2,1-4H3,(H2,28,29,30)/b16-11+/t17-/m1/s1
InChIKeyKLPDDMWRDIHFAR-ABPVARSCSA-N
XLogP4.40
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.40
H-Bond Donors ≤ 51
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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 71043187) is (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cc(-c2nn([C@@H]3CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C3)c3ncnc(N)c23)ccc1Cl.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is KLPDDMWRDIHFAR-ABPVARSCSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-25(2,3)11-16(12-27)24(34)32-9-5-6-17(13-32)33-23-20(22(28)29-14-30-23)21(31-33)15-7-8-18(26)19(10-15)35-4/h7-8,10-11,14,17H,5-6,9,13H2,1-4H3,(H2,28,29,30)/b16-11+/t17-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(4-chloro-3-methoxyphenyl)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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 494.00 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 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-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 71043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).