(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile

C33H36FN9O2 — CID 73389637

IUPAC(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNCC1
InChIInChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/b22-18+/t23-/m1/s1
InChIKeyHGXITWGZZVLXPJ-OEZHIIBRSA-N
MW609.71 g/mol
LogP4.30
Rot. Bonds7

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile (PubChem CID 73389637) has the molecular formula C33H36FN9O2 and a molecular weight of 609.71 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
PubChem CID73389637
Molecular FormulaC33H36FN9O2
Molecular Weight609.71 g/mol
Exact Mass609.30
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNCC1
InChIInChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/b22-18+/t23-/m1/s1
InChIKeyHGXITWGZZVLXPJ-OEZHIIBRSA-N
XLogP4.30
TPSA138.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-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-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile (CID 73389637) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNCC1.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile?
The InChIKey is HGXITWGZZVLXPJ-OEZHIIBRSA-N. The full InChI is InChI=1S/C33H36FN9O2/c1-33(2,42-15-12-37-13-16-42)18-22(19-35)32(44)41-14-6-7-23(20-41)43-31-28(30(36)38-21-39-31)29(40-43)26-11-10-25(17-27(26)34)45-24-8-4-3-5-9-24/h3-5,8-11,17-18,21,23,37H,6-7,12-16,20H2,1-2H3,(H2,36,38,39)/b22-18+/t23-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile has a molecular weight of 609.71 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-piperazin-1-ylpent-2-enenitrile is sourced from PubChem (CID 73389637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).