(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile

C32H33FN8O2 — CID 73052389

IUPAC(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1CC1
InChIInChI=1S/C32H33FN8O2/c1-32(2,38-21-10-11-21)16-20(17-34)31(42)40-14-6-7-22(40)18-41-30-27(29(35)36-19-37-30)28(39-41)25-13-12-24(15-26(25)33)43-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-16,19,21-22,38H,6-7,10-11,14,18H2,1-2H3,(H2,35,36,37)/b20-16+/t22-/m0/s1
InChIKeyAWYABWKHBBOMKD-PTMWEUFISA-N
MW580.67 g/mol
LogP4.98
Rot. Bonds9

About (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile

(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile (PubChem CID 73052389) has the molecular formula C32H33FN8O2 and a molecular weight of 580.67 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
PubChem CID73052389
Molecular FormulaC32H33FN8O2
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1CC1
InChIInChI=1S/C32H33FN8O2/c1-32(2,38-21-10-11-21)16-20(17-34)31(42)40-14-6-7-22(40)18-41-30-27(29(35)36-19-37-30)28(39-41)25-13-12-24(15-26(25)33)43-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-16,19,21-22,38H,6-7,10-11,14,18H2,1-2H3,(H2,35,36,37)/b20-16+/t22-/m0/s1
InChIKeyAWYABWKHBBOMKD-PTMWEUFISA-N
XLogP4.98
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?
The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile (CID 73052389) is (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC1CC1.
What is the InChIKey of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?
The InChIKey is AWYABWKHBBOMKD-PTMWEUFISA-N. The full InChI is InChI=1S/C32H33FN8O2/c1-32(2,38-21-10-11-21)16-20(17-34)31(42)40-14-6-7-22(40)18-41-30-27(29(35)36-19-37-30)28(39-41)25-13-12-24(15-26(25)33)43-23-8-4-3-5-9-23/h3-5,8-9,12-13,15-16,19,21-22,38H,6-7,10-11,14,18H2,1-2H3,(H2,35,36,37)/b20-16+/t22-/m0/s1.
What are the key properties of (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile?
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile has a molecular weight of 580.67 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile is sourced from PubChem (CID 73052389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).