ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C65H65BrClF2N13O9S2 — CID 162234284

IUPACethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(N2C[C@@H]3CN(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(N)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C33H32ClFN6O5S.C32H33BrFN7O4S/c1-3-46-27(42)11-6-20-4-8-22(9-5-20)41-18-23-17-39(13-14-40(23)33(41)44)19-26-28(32(43)45-2)29(24-10-7-21(35)16-25(24)34)38-30(37-26)31-36-12-15-47-31;1-2-45-31(43)27-25(37-29(30-36-11-14-46-30)38-28(27)23-9-6-20(34)15-24(23)33)18-39-12-13-40-22(16-39)17-41(32(40)44)21-7-3-19(4-8-21)5-10-26(35)42/h4-12,15-16,23,29H,3,13-14,17-19H2,1-2H3,(H,37,38);3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H2,35,42)(H,37,38)/b11-6+;/t23-,29-;22-,28-/m00/s1
InChIKeyZVVWCBQLMSYZFT-ZVVYVYLJSA-N
MW1389.80 g/mol
LogP8.65
Rot. Bonds19

About ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 162234284) has the molecular formula C65H65BrClF2N13O9S2 and a molecular weight of 1389.80 g/mol. Its IUPAC name is ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID162234284
Molecular FormulaC65H65BrClF2N13O9S2
Molecular Weight1389.80 g/mol
Exact Mass1387.33
IUPAC Nameethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(N2C[C@@H]3CN(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(N)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
InChIInChI=1S/C33H32ClFN6O5S.C32H33BrFN7O4S/c1-3-46-27(42)11-6-20-4-8-22(9-5-20)41-18-23-17-39(13-14-40(23)33(41)44)19-26-28(32(43)45-2)29(24-10-7-21(35)16-25(24)34)38-30(37-26)31-36-12-15-47-31;1-2-45-31(43)27-25(37-29(30-36-11-14-46-30)38-28(27)23-9-6-20(34)15-24(23)33)18-39-12-13-40-22(16-39)17-41(32(40)44)21-7-3-19(4-8-21)5-10-26(35)42/h4-12,15-16,23,29H,3,13-14,17-19H2,1-2H3,(H,37,38);3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H2,35,42)(H,37,38)/b11-6+;/t23-,29-;22-,28-/m00/s1
InChIKeyZVVWCBQLMSYZFT-ZVVYVYLJSA-N
XLogP8.65
TPSA250.13 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001389.80
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 162234284) is ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)/C=C/c1ccc(N2C[C@@H]3CN(CC4=C(C(=O)OC)[C@H](c5ccc(F)cc5Cl)N=C(c5nccs5)N4)CCN3C2=O)cc1.CCOC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(CCC(N)=O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.
What is the InChIKey of ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZVVWCBQLMSYZFT-ZVVYVYLJSA-N. The full InChI is InChI=1S/C33H32ClFN6O5S.C32H33BrFN7O4S/c1-3-46-27(42)11-6-20-4-8-22(9-5-20)41-18-23-17-39(13-14-40(23)33(41)44)19-26-28(32(43)45-2)29(24-10-7-21(35)16-25(24)34)38-30(37-26)31-36-12-15-47-31;1-2-45-31(43)27-25(37-29(30-36-11-14-46-30)38-28(27)23-9-6-20(34)15-24(23)33)18-39-12-13-40-22(16-39)17-41(32(40)44)21-7-3-19(4-8-21)5-10-26(35)42/h4-12,15-16,23,29H,3,13-14,17-19H2,1-2H3,(H,37,38);3-4,6-9,11,14-15,22,28H,2,5,10,12-13,16-18H2,1H3,(H2,35,42)(H,37,38)/b11-6+;/t23-,29-;22-,28-/m00/s1.
What are the key properties of ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1389.80 g/mol, XLogP of 8.65, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(8aS)-2-[4-(3-amino-3-oxopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-6-[[(8aS)-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-4-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 162234284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).