7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one

C111H111FN20O11 — CID 158714918

IUPAC7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
SMILESCCOc1cccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1.Cc1ccn2cc(-c3cc4ccc(N(C)C5CCN(Cc6ccccc6)C5)cc4oc3=O)nc2n1.Cc1ccn2cc(-c3cc4ccc(N5CCN(C)[C@@H](C)C5)cc4oc3=O)nc2c1.Cc1cnc2nc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)n1
InChIInChI=1S/C28H27N5O2.C23H24N4O2.C21H21N5O2.C21H23N3O3.C18H16FN3O2/c1-19-10-13-33-18-25(30-28(33)29-19)24-14-21-8-9-22(15-26(21)35-27(24)34)31(2)23-11-12-32(17-23)16-20-6-4-3-5-7-20;1-15-6-7-27-14-20(24-22(27)10-15)19-11-17-4-5-18(12-21(17)29-23(19)28)26-9-8-25(3)16(2)13-26;1-14-11-23-21-24-18(13-26(21)12-14)17-9-15-3-4-16(10-19(15)28-20(17)27)25-7-2-5-22-6-8-25;1-3-26-20-6-4-5-18(22-20)17-13-15-7-8-16(14-19(15)27-21(17)25)24-11-9-23(2)10-12-24;19-17-3-1-2-15(21-17)14-10-12-4-5-13(11-16(12)24-18(14)23)22-8-6-20-7-9-22/h3-10,13-15,18,23H,11-12,16-17H2,1-2H3;4-7,10-12,14,16H,8-9,13H2,1-3H3;3-4,9-13,22H,2,5-8H2,1H3;4-8,13-14H,3,9-12H2,1-2H3;1-5,10-11,20H,6-9H2/t;16-;;;/m.0.../s1
InChIKeyIJEQUROIVBCGHG-GYJLBGKZSA-N
MW1920.24 g/mol
LogP16.10
Rot. Bonds15

About 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one

7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one (PubChem CID 158714918) has the molecular formula C111H111FN20O11 and a molecular weight of 1920.24 g/mol. Its IUPAC name is 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one.

Molecular Properties

Compound Name7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
PubChem CID158714918
Molecular FormulaC111H111FN20O11
Molecular Weight1920.24 g/mol
Exact Mass1918.87
IUPAC Name7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one
SMILESCCOc1cccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1.Cc1ccn2cc(-c3cc4ccc(N(C)C5CCN(Cc6ccccc6)C5)cc4oc3=O)nc2n1.Cc1ccn2cc(-c3cc4ccc(N5CCN(C)[C@@H](C)C5)cc4oc3=O)nc2c1.Cc1cnc2nc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)n1
InChIInChI=1S/C28H27N5O2.C23H24N4O2.C21H21N5O2.C21H23N3O3.C18H16FN3O2/c1-19-10-13-33-18-25(30-28(33)29-19)24-14-21-8-9-22(15-26(21)35-27(24)34)31(2)23-11-12-32(17-23)16-20-6-4-3-5-7-20;1-15-6-7-27-14-20(24-22(27)10-15)19-11-17-4-5-18(12-21(17)29-23(19)28)26-9-8-25(3)16(2)13-26;1-14-11-23-21-24-18(13-26(21)12-14)17-9-15-3-4-16(10-19(15)28-20(17)27)25-7-2-5-22-6-8-25;1-3-26-20-6-4-5-18(22-20)17-13-15-7-8-16(14-19(15)27-21(17)25)24-11-9-23(2)10-12-24;19-17-3-1-2-15(21-17)14-10-12-4-5-13(11-16(12)24-18(14)23)22-8-6-20-7-9-22/h3-10,13-15,18,23H,11-12,16-17H2,1-2H3;4-7,10-12,14,16H,8-9,13H2,1-3H3;3-4,9-13,22H,2,5-8H2,1H3;4-8,13-14H,3,9-12H2,1-2H3;1-5,10-11,20H,6-9H2/t;16-;;;/m.0.../s1
InChIKeyIJEQUROIVBCGHG-GYJLBGKZSA-N
XLogP16.10
TPSA313.72 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.24
LogP ≤ 516.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one with MolForge

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Related Compounds

7-(1,4-diazepan-1-yl)-3-(8-fluoroimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(8-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methylpiperazin-1-yl)chromen-2-one;7-(4-ethylpiperazin-1-yl)-3-(6-methoxy-2-pyridinyl)chromen-2-one;3-(6-methoxy-2-pyridinyl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(6-methoxy-2-pyridinyl)-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
CID 158832572
3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123210784
7-(1,4-diazepan-1-yl)-5-fluoro-3-imidazo[1,2-a]pyrimidin-2-ylchromen-2-one;3-(6-ethylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one;3-(8-ethyl-6-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylchromen-2-one;5-fluoro-3-imidazo[1,2-a]pyrimidin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 161036640
3-imidazo[1,2-a]pyridin-2-yl-7-(4-methyl-1,4-diazepan-1-yl)chromen-2-one
CID 163611979
7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-b]pyridazin-2-yl)chromen-2-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one;7-[(3S)-4-ethyl-3-methylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-[(3S)-3-methylpiperazin-1-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one
CID 158519833
7-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;7-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]chromen-2-one;3-(2,4-dimethylthieno[2,3-d]pyrimidin-6-yl)-7-piperazin-1-ylchromen-2-one
CID 159862693
3-(6-cyclobutyloxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-cyclobutyloxy-2-pyridinyl)-7-piperazin-1-ylchromen-2-one;3-(3,5-dimethoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]chromen-2-one;3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one;7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-imidazo[1,2-a]pyrazin-2-ylchromen-2-one
CID 159355343
3-(7-methylimidazo[1,2-a]pyridin-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one
CID 71731526
7-(2,4-dimethylpiperazin-1-yl)-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one
CID 78161663
7-[(2S)-2,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)pyrano[2,3-b]pyridin-2-one
CID 71730113
7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-imidazo[1,2-a]pyridin-2-ylpyrano[2,3-b]pyridin-2-one
CID 71730377
7-[4-(dimethylamino)piperidin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)isochromen-1-one;3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)-7-(4-hydroxypiperidin-1-yl)isochromen-1-one;7-[(3R)-3,4-dimethylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrazin-2-yl)isochromen-1-one;7-[(3R)-4-ethyl-3-methylpiperazin-1-yl]-3-(6-methylimidazo[1,2-a]pyrazin-2-yl)isochromen-1-one;3-(6-methylimidazo[1,2-a]pyrazin-2-yl)-7-[(3R)-3-methylpiperazin-1-yl]isochromen-1-one
CID 158790017

Frequently Asked Questions

What is the IUPAC name of 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The IUPAC name of 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one (CID 158714918) is 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one.
What is the SMILES notation for 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The canonical SMILES for 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one is CCOc1cccc(-c2cc3ccc(N4CCN(C)CC4)cc3oc2=O)n1.Cc1ccn2cc(-c3cc4ccc(N(C)C5CCN(Cc6ccccc6)C5)cc4oc3=O)nc2n1.Cc1ccn2cc(-c3cc4ccc(N5CCN(C)[C@@H](C)C5)cc4oc3=O)nc2c1.Cc1cnc2nc(-c3cc4ccc(N5CCCNCC5)cc4oc3=O)cn2c1.O=c1oc2cc(N3CCNCC3)ccc2cc1-c1cccc(F)n1.
What is the InChIKey of 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
The InChIKey is IJEQUROIVBCGHG-GYJLBGKZSA-N. The full InChI is InChI=1S/C28H27N5O2.C23H24N4O2.C21H21N5O2.C21H23N3O3.C18H16FN3O2/c1-19-10-13-33-18-25(30-28(33)29-19)24-14-21-8-9-22(15-26(21)35-27(24)34)31(2)23-11-12-32(17-23)16-20-6-4-3-5-7-20;1-15-6-7-27-14-20(24-22(27)10-15)19-11-17-4-5-18(12-21(17)29-23(19)28)26-9-8-25(3)16(2)13-26;1-14-11-23-21-24-18(13-26(21)12-14)17-9-15-3-4-16(10-19(15)28-20(17)27)25-7-2-5-22-6-8-25;1-3-26-20-6-4-5-18(22-20)17-13-15-7-8-16(14-19(15)27-21(17)25)24-11-9-23(2)10-12-24;19-17-3-1-2-15(21-17)14-10-12-4-5-13(11-16(12)24-18(14)23)22-8-6-20-7-9-22/h3-10,13-15,18,23H,11-12,16-17H2,1-2H3;4-7,10-12,14,16H,8-9,13H2,1-3H3;3-4,9-13,22H,2,5-8H2,1H3;4-8,13-14H,3,9-12H2,1-2H3;1-5,10-11,20H,6-9H2/t;16-;;;/m.0.../s1.
What are the key properties of 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one?
7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one has a molecular weight of 1920.24 g/mol, XLogP of 16.10, 15 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-benzylpyrrolidin-3-yl)-methylamino]-3-(7-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-(1,4-diazepan-1-yl)-3-(6-methylimidazo[1,2-a]pyrimidin-2-yl)chromen-2-one;7-[(3S)-3,4-dimethylpiperazin-1-yl]-3-(7-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one;3-(6-ethoxy-2-pyridinyl)-7-(4-methylpiperazin-1-yl)chromen-2-one;3-(6-fluoro-2-pyridinyl)-7-piperazin-1-ylchromen-2-one is sourced from PubChem (CID 158714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).