7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one

C100H95FN22O11S5 — CID 159483690

IUPAC7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCSc1nccn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(CO)cc(F)c2cc1-c1cn2ccsc2n1
InChIInChI=1S/2C22H23N5O2S.C21H21N5O2S.C20H19N5O2S.C15H9FN2O3S/c1-13-10-27(11-14(2)24-13)16-5-4-15-8-17(22(28)29-19(15)9-16)18-12-26-7-6-23-21(30-3)20(26)25-18;1-25-7-3-8-26(11-10-25)16-5-4-15-12-17(22(28)29-19(15)13-16)18-14-27-9-6-23-21(30-2)20(27)24-18;1-24-7-9-25(10-8-24)15-4-3-14-11-16(21(27)28-18(14)12-15)17-13-26-6-5-22-20(29-2)19(26)23-17;1-28-19-18-23-16(12-25(18)9-6-22-19)15-10-13-2-3-14(11-17(13)27-20(15)26)24-7-4-21-5-8-24;16-11-3-8(7-19)4-13-9(11)5-10(14(20)21-13)12-6-18-1-2-22-15(18)17-12/h4-9,12-14,24H,10-11H2,1-3H3;4-6,9,12-14H,3,7-8,10-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;2-3,6,9-12,21H,4-5,7-8H2,1H3;1-6,19H,7H2/t13-,14+;;;;
InChIKeyLXHYJPMVBLMGRI-LSZCJTLMSA-N
MW1960.34 g/mol
LogP15.19
Rot. Bonds14

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one (PubChem CID 159483690) has the molecular formula C100H95FN22O11S5 and a molecular weight of 1960.34 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one
PubChem CID159483690
Molecular FormulaC100H95FN22O11S5
Molecular Weight1960.34 g/mol
Exact Mass1958.61
IUPAC Name7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one
SMILESCSc1nccn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(CO)cc(F)c2cc1-c1cn2ccsc2n1
InChIInChI=1S/2C22H23N5O2S.C21H21N5O2S.C20H19N5O2S.C15H9FN2O3S/c1-13-10-27(11-14(2)24-13)16-5-4-15-8-17(22(28)29-19(15)9-16)18-12-26-7-6-23-21(30-3)20(26)25-18;1-25-7-3-8-26(11-10-25)16-5-4-15-12-17(22(28)29-19(15)13-16)18-14-27-9-6-23-21(30-2)20(27)24-18;1-24-7-9-25(10-8-24)15-4-3-14-11-16(21(27)28-18(14)12-15)17-13-26-6-5-22-20(29-2)19(26)23-17;1-28-19-18-23-16(12-25(18)9-6-22-19)15-10-13-2-3-14(11-17(13)27-20(15)26)24-7-4-21-5-8-24;16-11-3-8(7-19)4-13-9(11)5-10(14(20)21-13)12-6-18-1-2-22-15(18)17-12/h4-9,12-14,24H,10-11H2,1-3H3;4-6,9,12-14H,3,7-8,10-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;2-3,6,9-12,21H,4-5,7-8H2,1H3;1-6,19H,7H2/t13-,14+;;;;
InChIKeyLXHYJPMVBLMGRI-LSZCJTLMSA-N
XLogP15.19
TPSA352.84 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds14
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001960.34
LogP ≤ 515.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one (CID 159483690) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one is CSc1nccn2cc(-c3cc4ccc(N5CCCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5CCNCC5)cc4oc3=O)nc12.CSc1nccn2cc(-c3cc4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4oc3=O)nc12.O=c1oc2cc(CO)cc(F)c2cc1-c1cn2ccsc2n1.
What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is LXHYJPMVBLMGRI-LSZCJTLMSA-N. The full InChI is InChI=1S/2C22H23N5O2S.C21H21N5O2S.C20H19N5O2S.C15H9FN2O3S/c1-13-10-27(11-14(2)24-13)16-5-4-15-8-17(22(28)29-19(15)9-16)18-12-26-7-6-23-21(30-3)20(26)25-18;1-25-7-3-8-26(11-10-25)16-5-4-15-12-17(22(28)29-19(15)13-16)18-14-27-9-6-23-21(30-2)20(27)24-18;1-24-7-9-25(10-8-24)15-4-3-14-11-16(21(27)28-18(14)12-15)17-13-26-6-5-22-20(29-2)19(26)23-17;1-28-19-18-23-16(12-25(18)9-6-22-19)15-10-13-2-3-14(11-17(13)27-20(15)26)24-7-4-21-5-8-24;16-11-3-8(7-19)4-13-9(11)5-10(14(20)21-13)12-6-18-1-2-22-15(18)17-12/h4-9,12-14,24H,10-11H2,1-3H3;4-6,9,12-14H,3,7-8,10-11H2,1-2H3;3-6,11-13H,7-10H2,1-2H3;2-3,6,9-12,21H,4-5,7-8H2,1H3;1-6,19H,7H2/t13-,14+;;;;.
What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one?
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1960.34 g/mol, XLogP of 15.19, 14 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;5-fluoro-7-(hydroxymethyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;7-(4-methyl-1,4-diazepan-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-(4-methylpiperazin-1-yl)-3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-2-yl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 159483690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).