[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate

C42H38ClF2N11O4 — CID 159923761

IUPAC[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cn2c(Cl)c(-c3ccc(F)cc3)nc(N)c2n1.Cn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)c4nc(C(=O)N5CCC(C)(O)CC5)cn34)cc21
InChIInChI=1S/C27H26FN7O2.C15H12ClFN4O2/c1-27(37)9-11-34(12-10-27)26(36)20-14-35-23(17-5-8-19-21(13-17)33(2)15-30-19)22(32-24(29)25(35)31-20)16-3-6-18(28)7-4-16;1-2-23-15(22)10-7-21-12(16)11(20-13(18)14(21)19-10)8-3-5-9(17)6-4-8/h3-8,13-15,37H,9-12H2,1-2H3,(H2,29,32);3-7H,2H2,1H3,(H2,18,20)
InChIKeyNYTBGFROASPWKG-UHFFFAOYSA-N
MW834.29 g/mol
LogP6.61
Rot. Bonds6

About [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate

[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 159923761) has the molecular formula C42H38ClF2N11O4 and a molecular weight of 834.29 g/mol. Its IUPAC name is [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
PubChem CID159923761
Molecular FormulaC42H38ClF2N11O4
Molecular Weight834.29 g/mol
Exact Mass833.28
IUPAC Name[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cn2c(Cl)c(-c3ccc(F)cc3)nc(N)c2n1.Cn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)c4nc(C(=O)N5CCC(C)(O)CC5)cn34)cc21
InChIInChI=1S/C27H26FN7O2.C15H12ClFN4O2/c1-27(37)9-11-34(12-10-27)26(36)20-14-35-23(17-5-8-19-21(13-17)33(2)15-30-19)22(32-24(29)25(35)31-20)16-3-6-18(28)7-4-16;1-2-23-15(22)10-7-21-12(16)11(20-13(18)14(21)19-10)8-3-5-9(17)6-4-8/h3-8,13-15,37H,9-12H2,1-2H3,(H2,29,32);3-7H,2H2,1H3,(H2,18,20)
InChIKeyNYTBGFROASPWKG-UHFFFAOYSA-N
XLogP6.61
TPSA197.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.29
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

Ethyl 8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372414
[8-Amino-6-(3-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 137372420
8-Amino-5-[2-[[2-(2-ethoxy-2-oxoethyl)-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 147007068
[8-Amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 149299265
8-Amino-6-(4-fluorophenyl)-5-[1-[[6-(4-fluorophenyl)-2-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-(4-methylquinolin-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-1-ium-5-yl]imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 153617728
Ethyl 8-[[6-[8-amino-2-carbamoyl-6-(3-fluorophenyl)imidazo[1,2-a]pyrazin-5-yl]-1-methylbenzimidazol-2-yl]amino]-6-(4-fluorophenyl)-5-(4-methylquinolin-6-yl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 153617763
[8-Amino-5-[2-[[2-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-6-(3-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-methylbenzimidazol-5-yl]-6-(3-fluorophenyl)imidazo[1,2-a]pyrazin-2-yl]-morpholin-4-ylmethanone
CID 154959179
8-amino-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]imidazo[1,2-a]pyrazine-2-carboxylic acid;8-amino-6-(3-fluorophenyl)-5-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-N-(oxolan-3-yl)imidazo[1,2-a]pyrazine-2-carboxamide
CID 161662061
ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylate
CID 175927531
ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
CID 176773838
8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2S,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-12-carboxylic acid
CID 176773922
[8-Amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethane
CID 153617770

Frequently Asked Questions

What is the IUPAC name of [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate (CID 159923761) is [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate is CCOC(=O)c1cn2c(Cl)c(-c3ccc(F)cc3)nc(N)c2n1.Cn1cnc2ccc(-c3c(-c4ccc(F)cc4)nc(N)c4nc(C(=O)N5CCC(C)(O)CC5)cn34)cc21.
What is the InChIKey of [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is NYTBGFROASPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2.C15H12ClFN4O2/c1-27(37)9-11-34(12-10-27)26(36)20-14-35-23(17-5-8-19-21(13-17)33(2)15-30-19)22(32-24(29)25(35)31-20)16-3-6-18(28)7-4-16;1-2-23-15(22)10-7-21-12(16)11(20-13(18)14(21)19-10)8-3-5-9(17)6-4-8/h3-8,13-15,37H,9-12H2,1-2H3,(H2,29,32);3-7H,2H2,1H3,(H2,18,20).
What are the key properties of [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate?
[8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 834.29 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-6-(4-fluorophenyl)-5-(3-methylbenzimidazol-5-yl)imidazo[1,2-a]pyrazin-2-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone;ethyl 8-amino-5-chloro-6-(4-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 159923761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).