butyl 4-[(E)-5-[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

C38H44FN9O4 — CID 90003424

IUPACbutyl 4-[(E)-5-[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
SMILESCCCCOC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C38H44FN9O4/c1-4-5-20-51-37(50)45-16-18-47(19-17-45)38(2,3)22-26(23-40)36(49)46-15-9-10-27(24-46)48-35-32(34(41)42-25-43-35)33(44-48)30-14-13-29(21-31(30)39)52-28-11-7-6-8-12-28/h6-8,11-14,21-22,25,27H,4-5,9-10,15-20,24H2,1-3H3,(H2,41,42,43)/b26-22+
InChIKeyCVHMVXNQFLDNDY-XTCLZLMSSA-N
MW709.83 g/mol
LogP5.95
Rot. Bonds10

About butyl 4-[(E)-5-[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

butyl 4-[(E)-5-[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 90003424) has the molecular formula C38H44FN9O4 and a molecular weight of 709.83 g/mol. Its IUPAC name is butyl 4-[(E)-5-[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 Namebutyl 4-[(E)-5-[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 CID90003424
Molecular FormulaC38H44FN9O4
Molecular Weight709.83 g/mol
Exact Mass709.35
IUPAC Namebutyl 4-[(E)-5-[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
SMILESCCCCOC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
InChIInChI=1S/C38H44FN9O4/c1-4-5-20-51-37(50)45-16-18-47(19-17-45)38(2,3)22-26(23-40)36(49)46-15-9-10-27(24-46)48-35-32(34(41)42-25-43-35)33(44-48)30-14-13-29(21-31(30)39)52-28-11-7-6-8-12-28/h6-8,11-14,21-22,25,27H,4-5,9-10,15-20,24H2,1-3H3,(H2,41,42,43)/b26-22+
InChIKeyCVHMVXNQFLDNDY-XTCLZLMSSA-N
XLogP5.95
TPSA155.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl 4-[(E)-5-[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 butyl 4-[(E)-5-[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 butyl 4-[(E)-5-[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 90003424) is butyl 4-[(E)-5-[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 butyl 4-[(E)-5-[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 butyl 4-[(E)-5-[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 CCCCOC(=O)N1CCN(C(C)(C)/C=C(\C#N)C(=O)N2CCCC(n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1.
What is the InChIKey of butyl 4-[(E)-5-[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 CVHMVXNQFLDNDY-XTCLZLMSSA-N. The full InChI is InChI=1S/C38H44FN9O4/c1-4-5-20-51-37(50)45-16-18-47(19-17-45)38(2,3)22-26(23-40)36(49)46-15-9-10-27(24-46)48-35-32(34(41)42-25-43-35)33(44-48)30-14-13-29(21-31(30)39)52-28-11-7-6-8-12-28/h6-8,11-14,21-22,25,27H,4-5,9-10,15-20,24H2,1-3H3,(H2,41,42,43)/b26-22+.
What are the key properties of butyl 4-[(E)-5-[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?
butyl 4-[(E)-5-[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 709.83 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(E)-5-[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 90003424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).