(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one

C36H39FN8O3 — CID 140930510

IUPAC(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)N1CCN(C(C)=O)CC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C36H39FN8O3/c1-24(46)42-17-19-44(20-18-42)36(2,3)22-30(39-4)35(47)43-15-8-9-25(23-43)34-41-31(32-33(38)40-14-16-45(32)34)28-13-12-27(21-29(28)37)48-26-10-6-5-7-11-26/h5-7,10-14,16,21-22,25H,8-9,15,17-20,23H2,1-3H3,(H2,38,40)/b30-22-/t25-/m1/s1
InChIKeyHRNMPPAMIIEMOW-ILGDXLQTSA-N
MW650.76 g/mol
LogP5.36
Rot. Bonds7

About (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one

(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one (PubChem CID 140930510) has the molecular formula C36H39FN8O3 and a molecular weight of 650.76 g/mol. Its IUPAC name is (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one
PubChem CID140930510
Molecular FormulaC36H39FN8O3
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Name(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one
SMILES[C-]#[N+]/C(=C\C(C)(C)N1CCN(C(C)=O)CC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C36H39FN8O3/c1-24(46)42-17-19-44(20-18-42)36(2,3)22-30(39-4)35(47)43-15-8-9-25(23-43)34-41-31(32-33(38)40-14-16-45(32)34)28-13-12-27(21-29(28)37)48-26-10-6-5-7-11-26/h5-7,10-14,16,21-22,25H,8-9,15,17-20,23H2,1-3H3,(H2,38,40)/b30-22-/t25-/m1/s1
InChIKeyHRNMPPAMIIEMOW-ILGDXLQTSA-N
XLogP5.36
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one with MolForge

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Related Compounds

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 73294997
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
CID 73388976
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023785
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-3-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023786
N-(2,6-dimethylphenyl)-5-[4-(1-methylpiperidin-3-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine hydrochloride
CID 11270660
trans-1-(3-(Benzyloxy)phenyl)-3-(4-(morpholinomethyl)cyclohexyl)imidazo[1,5-a]pyrazin-8-amine
CID 11504226
N-(2,6-dimethylphenyl)-5-[4-(2-morpholin-4-ylethoxy)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 44422570
3-Cyclobutyl-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44438839
1-(3-(2-Fluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438860
1-(3-(3-Fluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438862
1-(3-(2,3-Difluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438883
1-(3-(2,5-Difluorobenzyloxy)phenyl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 44438890

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one?
The IUPAC name of (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one (CID 140930510) is (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one.
What is the SMILES notation for (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one?
The canonical SMILES for (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one is [C-]#[N+]/C(=C\C(C)(C)N1CCN(C(C)=O)CC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1.
What is the InChIKey of (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one?
The InChIKey is HRNMPPAMIIEMOW-ILGDXLQTSA-N. The full InChI is InChI=1S/C36H39FN8O3/c1-24(46)42-17-19-44(20-18-42)36(2,3)22-30(39-4)35(47)43-15-8-9-25(23-43)34-41-31(32-33(38)40-14-16-45(32)34)28-13-12-27(21-29(28)37)48-26-10-6-5-7-11-26/h5-7,10-14,16,21-22,25H,8-9,15,17-20,23H2,1-3H3,(H2,38,40)/b30-22-/t25-/m1/s1.
What are the key properties of (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one?
(Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one has a molecular weight of 650.76 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-acetylpiperazin-1-yl)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-4-methylpent-2-en-1-one is sourced from PubChem (CID 140930510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).