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

C33H33FN6O3 — CID 140930518

IUPAC(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one
SMILES[C-]#[N+]/C(=C\C1(C)CCOCC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C33H33FN6O3/c1-33(12-17-42-18-13-33)20-27(36-2)32(41)39-15-6-7-22(21-39)31-38-28(29-30(35)37-14-16-40(29)31)25-11-10-24(19-26(25)34)43-23-8-4-3-5-9-23/h3-5,8-11,14,16,19-20,22H,6-7,12-13,15,17-18,21H2,1H3,(H2,35,37)/b27-20-/t22-/m1/s1
InChIKeySWFJRUQYOXAJST-FILJVYHVSA-N
MW580.66 g/mol
LogP6.24
Rot. Bonds6

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

(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one (PubChem CID 140930518) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one
PubChem CID140930518
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one
SMILES[C-]#[N+]/C(=C\C1(C)CCOCC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1
InChIInChI=1S/C33H33FN6O3/c1-33(12-17-42-18-13-33)20-27(36-2)32(41)39-15-6-7-22(21-39)31-38-28(29-30(35)37-14-16-40(29)31)25-11-10-24(19-26(25)34)43-23-8-4-3-5-9-23/h3-5,8-11,14,16,19-20,22H,6-7,12-13,15,17-18,21H2,1H3,(H2,35,37)/b27-20-/t22-/m1/s1
InChIKeySWFJRUQYOXAJST-FILJVYHVSA-N
XLogP6.24
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(Z)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
CID 140930548
1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
CID 158027527
1-[(3R)-3-[8-amino-1-[4-[1-[3-(difluoromethyl)phenyl]-1-hydroxyethyl]-2-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 145113844
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-3-fluorobenzamide
CID 162672852
1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one
CID 158027528
(E)-1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one
CID 134144910
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-en-1-one
CID 91801029
4-[8-amino-3-[(3R)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(5-cyano-1,3-thiazol-2-yl)-3-fluorobenzamide
CID 162651029
3-cyclobutyl-1-[2-fluoro-4-(1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-8-amine
CID 143899191
2-[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-fluorophenyl]benzaldehyde
CID 87657013
1-[3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]ethanone
CID 154658368
7-cyclohexyl-5-(2-fluoro-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 156857303

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one (CID 140930518) is (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one is [C-]#[N+]/C(=C\C1(C)CCOCC1)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1.
What is the InChIKey of (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one?
The InChIKey is SWFJRUQYOXAJST-FILJVYHVSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-33(12-17-42-18-13-33)20-27(36-2)32(41)39-15-6-7-22(21-39)31-38-28(29-30(35)37-14-16-40(29)31)25-11-10-24(19-26(25)34)43-23-8-4-3-5-9-23/h3-5,8-11,14,16,19-20,22H,6-7,12-13,15,17-18,21H2,1H3,(H2,35,37)/b27-20-/t22-/m1/s1.
What are the key properties of (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one?
(Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one has a molecular weight of 580.66 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-2-isocyano-3-(4-methyloxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 140930518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).