methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate

C35H38FN9O4 — CID 73389226

IUPACmethyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C35H38FN9O4/c1-35(2,44-16-14-42(15-17-44)34(47)48-3)19-23(20-37)33(46)43-13-7-8-24(21-43)45-32-29(31(38)39-22-40-32)30(41-45)27-12-11-26(18-28(27)36)49-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,38,39,40)/b23-19+/t24-/m1/s1
InChIKeyIQFLKPQSHYTFGH-UKPAFZAXSA-N
MW667.75 g/mol
LogP4.78
Rot. Bonds7

About methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate

methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (PubChem CID 73389226) has the molecular formula C35H38FN9O4 and a molecular weight of 667.75 g/mol. Its IUPAC name is methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
PubChem CID73389226
Molecular FormulaC35H38FN9O4
Molecular Weight667.75 g/mol
Exact Mass667.30
IUPAC Namemethyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C35H38FN9O4/c1-35(2,44-16-14-42(15-17-44)34(47)48-3)19-23(20-37)33(46)43-13-7-8-24(21-43)45-32-29(31(38)39-22-40-32)30(41-45)27-12-11-26(18-28(27)36)49-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,38,39,40)/b23-19+/t24-/m1/s1
InChIKeyIQFLKPQSHYTFGH-UKPAFZAXSA-N
XLogP4.78
TPSA155.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.75
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate (CID 73389226) is methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
The InChIKey is IQFLKPQSHYTFGH-UKPAFZAXSA-N. The full InChI is InChI=1S/C35H38FN9O4/c1-35(2,44-16-14-42(15-17-44)34(47)48-3)19-23(20-37)33(46)43-13-7-8-24(21-43)45-32-29(31(38)39-22-40-32)30(41-45)27-12-11-26(18-28(27)36)49-25-9-5-4-6-10-25/h4-6,9-12,18-19,22,24H,7-8,13-17,21H2,1-3H3,(H2,38,39,40)/b23-19+/t24-/m1/s1.
What are the key properties of methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate?
methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate has a molecular weight of 667.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-5-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 73389226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).