6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

C50H48N18O2 — CID 159596143

IUPAC6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCN)cn23)cn1.Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1
InChIInChI=1S/C29H27N9O2.C21H21N9/c1-36-17-22(15-33-36)26-16-32-28-27(34-23-7-9-25(10-8-23)37-14-13-30-20-37)35-24(18-38(26)28)11-12-31-29(39)40-19-21-5-3-2-4-6-21;1-28-12-15(10-25-28)19-11-24-21-20(27-17(6-7-22)13-30(19)21)26-16-2-4-18(5-3-16)29-9-8-23-14-29/h2-10,13-18,20H,11-12,19H2,1H3,(H,31,39)(H,34,35);2-5,8-14H,6-7,22H2,1H3,(H,26,27)
InChIKeyMKWFYSOOYLOQGA-UHFFFAOYSA-N
MW933.06 g/mol
LogP7.09
Rot. Bonds15

About 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate

6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (PubChem CID 159596143) has the molecular formula C50H48N18O2 and a molecular weight of 933.06 g/mol. Its IUPAC name is 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.

Molecular Properties

Compound Name6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
PubChem CID159596143
Molecular FormulaC50H48N18O2
Molecular Weight933.06 g/mol
Exact Mass932.42
IUPAC Name6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
SMILESCn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCN)cn23)cn1.Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1
InChIInChI=1S/C29H27N9O2.C21H21N9/c1-36-17-22(15-33-36)26-16-32-28-27(34-23-7-9-25(10-8-23)37-14-13-30-20-37)35-24(18-38(26)28)11-12-31-29(39)40-19-21-5-3-2-4-6-21;1-28-12-15(10-25-28)19-11-24-21-20(27-17(6-7-22)13-30(19)21)26-16-2-4-18(5-3-16)29-9-8-23-14-29/h2-10,13-18,20H,11-12,19H2,1H3,(H,31,39)(H,34,35);2-5,8-14H,6-7,22H2,1H3,(H,26,27)
InChIKeyMKWFYSOOYLOQGA-UHFFFAOYSA-N
XLogP7.09
TPSA220.07 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.06
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate with MolForge

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Related Compounds

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CID 59503494
benzyl N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
CID 67136676
benzyl ((3R,4R)-4-fluoro-1-(9-isopropyl-6-((1-methyl-1H-pyrazol-4-yl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)carbamate
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benzyl N-[4-fluoro-1-[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
CID 123514718
benzyl N-[2-[8-(fluoroamino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 143464996
Benzyl 3-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156752217
benzyl (3S)-4-[4-[[4-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methylamino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-methylpiperazine-1-carboxylate
CID 156752284
benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
CID 156784436
benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;2,2,2-trifluoroethanamine
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benzyl N-(1-methylpyrrol-3-yl)carbamate;5-chloro-1-methylpyridin-2-one;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;N,N-dimethyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine;3,5-dimethyl-1,2,4-oxadiazole;1,4-dimethylpyridin-2-one;2-ethyl-1-methylimidazole;1-methylbenzimidazole;1-methylbenzotriazole;3-methylimidazo[4,5-b]pyridine;1-methylimidazole;2-methyl-2H-imidazole;2-(1-methylimidazol-4-yl)ethanamine;1-methyl-4-phenylimidazole;1-methylpyrazole;1-methyltetrazole;5-methyl-2H-tetrazole;1-methyl-5-(trifluoromethyl)pyridin-2-one;1-methyl-5-(trifluoromethyl)tetrazole;1,2,4-trimethylimidazole;bis(1,3,5-trimethylpyrazole)
CID 158285886

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The IUPAC name of 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate (CID 159596143) is 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate.
What is the SMILES notation for 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The canonical SMILES for 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCN)cn23)cn1.Cn1cc(-c2cnc3c(Nc4ccc(-n5ccnc5)cc4)nc(CCNC(=O)OCc4ccccc4)cn23)cn1.
What is the InChIKey of 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
The InChIKey is MKWFYSOOYLOQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O2.C21H21N9/c1-36-17-22(15-33-36)26-16-32-28-27(34-23-7-9-25(10-8-23)37-14-13-30-20-37)35-24(18-38(26)28)11-12-31-29(39)40-19-21-5-3-2-4-6-21;1-28-12-15(10-25-28)19-11-24-21-20(27-17(6-7-22)13-30(19)21)26-16-2-4-18(5-3-16)29-9-8-23-14-29/h2-10,13-18,20H,11-12,19H2,1H3,(H,31,39)(H,34,35);2-5,8-14H,6-7,22H2,1H3,(H,26,27).
What are the key properties of 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate?
6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate has a molecular weight of 933.06 g/mol, XLogP of 7.09, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-N-(4-imidazol-1-ylphenyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;benzyl N-[2-[8-(4-imidazol-1-ylanilino)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate is sourced from PubChem (CID 159596143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).