(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide

C140H145BrN24O9S3 — CID 161227775

IUPAC(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1.CN1C(=O)C(c2ccc(N3CCCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)CC(c2ccccc2)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCCC(Nc3ccccn3)C2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCCN2CCOCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C30H26N4O2.C24H31N5O.C24H23N3O.C22H18N4OS.C20H21BrN4O2S.C20H26N4O2S/c1-21(35)32-27-17-9-12-24(19-27)23-11-8-10-22(18-23)20-34-28(36)30(33-29(34)31,25-13-4-2-5-14-25)26-15-6-3-7-16-26;1-29-22(30)24(28-23(29)25,14-13-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)27-21-12-5-6-15-26-21;25-23-26-24(20-14-6-2-7-15-20,21-16-8-3-9-17-21)22(28)27(23)18-10-13-19-11-4-1-5-12-19;1-26-20(27)13-22(25-21(26)24,17-8-3-2-4-9-17)19-11-10-18(28-19)16-7-5-6-15(12-16)14-23;1-20(15-10-13(21)11-28-15)17(18(27)24(2)19(22)23-20)12-5-7-14(8-6-12)25-9-3-4-16(25)26;1-20(16-3-4-17-15(13-16)5-12-27-17)14-18(25)24(19(21)22-20)7-2-6-23-8-10-26-11-9-23/h2-19H,20H2,1H3,(H2,31,33)(H,32,35);2-6,8-9,12,15,19-20H,7,10-11,13-14,16-17H2,1H3,(H2,25,28)(H,26,27);1-9,11-12,14-17H,10,13,18H2,(H2,25,26);2-12H,13H2,1H3,(H2,24,25);5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,23);3-5,12-13H,2,6-11,14H2,1H3,(H2,21,22)/t;19-,20?,24+;;;17?,20-;20-/m.0..10/s1
InChIKeyUYITXZPSYLUYAX-KVAQTUPKSA-N
MW2483.96 g/mol
LogP21.75
Rot. Bonds30

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide (PubChem CID 161227775) has the molecular formula C140H145BrN24O9S3 and a molecular weight of 2483.96 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide
PubChem CID161227775
Molecular FormulaC140H145BrN24O9S3
Molecular Weight2483.96 g/mol
Exact Mass2481.00
IUPAC Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1.CN1C(=O)C(c2ccc(N3CCCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)CC(c2ccccc2)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCCC(Nc3ccccn3)C2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCCN2CCOCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCc1ccccc1
InChIInChI=1S/C30H26N4O2.C24H31N5O.C24H23N3O.C22H18N4OS.C20H21BrN4O2S.C20H26N4O2S/c1-21(35)32-27-17-9-12-24(19-27)23-11-8-10-22(18-23)20-34-28(36)30(33-29(34)31,25-13-4-2-5-14-25)26-15-6-3-7-16-26;1-29-22(30)24(28-23(29)25,14-13-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)27-21-12-5-6-15-26-21;25-23-26-24(20-14-6-2-7-15-20,21-16-8-3-9-17-21)22(28)27(23)18-10-13-19-11-4-1-5-12-19;1-26-20(27)13-22(25-21(26)24,17-8-3-2-4-9-17)19-11-10-18(28-19)16-7-5-6-15(12-16)14-23;1-20(15-10-13(21)11-28-15)17(18(27)24(2)19(22)23-20)12-5-7-14(8-6-12)25-9-3-4-16(25)26;1-20(16-3-4-17-15(13-16)5-12-27-17)14-18(25)24(19(21)22-20)7-2-6-23-8-10-26-11-9-23/h2-19H,20H2,1H3,(H2,31,33)(H,32,35);2-6,8-9,12,15,19-20H,7,10-11,13-14,16-17H2,1H3,(H2,25,28)(H,26,27);1-9,11-12,14-17H,10,13,18H2,(H2,25,26);2-12H,13H2,1H3,(H2,24,25);5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,23);3-5,12-13H,2,6-11,14H2,1H3,(H2,21,22)/t;19-,20?,24+;;;17?,20-;20-/m.0..10/s1
InChIKeyUYITXZPSYLUYAX-KVAQTUPKSA-N
XLogP21.75
TPSA462.73 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002483.96
LogP ≤ 521.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide?
The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide (CID 161227775) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide.
What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide?
The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)c1.CN1C(=O)C(c2ccc(N3CCCC3=O)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)CC(c2ccccc2)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCCC(Nc3ccccn3)C2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCCN2CCOCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCc1ccccc1.
What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide?
The InChIKey is UYITXZPSYLUYAX-KVAQTUPKSA-N. The full InChI is InChI=1S/C30H26N4O2.C24H31N5O.C24H23N3O.C22H18N4OS.C20H21BrN4O2S.C20H26N4O2S/c1-21(35)32-27-17-9-12-24(19-27)23-11-8-10-22(18-23)20-34-28(36)30(33-29(34)31,25-13-4-2-5-14-25)26-15-6-3-7-16-26;1-29-22(30)24(28-23(29)25,14-13-18-8-3-2-4-9-18)17-19-10-7-11-20(16-19)27-21-12-5-6-15-26-21;25-23-26-24(20-14-6-2-7-15-20,21-16-8-3-9-17-21)22(28)27(23)18-10-13-19-11-4-1-5-12-19;1-26-20(27)13-22(25-21(26)24,17-8-3-2-4-9-17)19-11-10-18(28-19)16-7-5-6-15(12-16)14-23;1-20(15-10-13(21)11-28-15)17(18(27)24(2)19(22)23-20)12-5-7-14(8-6-12)25-9-3-4-16(25)26;1-20(16-3-4-17-15(13-16)5-12-27-17)14-18(25)24(19(21)22-20)7-2-6-23-8-10-26-11-9-23/h2-19H,20H2,1H3,(H2,31,33)(H,32,35);2-6,8-9,12,15,19-20H,7,10-11,13-14,16-17H2,1H3,(H2,25,28)(H,26,27);1-9,11-12,14-17H,10,13,18H2,(H2,25,26);2-12H,13H2,1H3,(H2,24,25);5-8,10-11,17H,3-4,9H2,1-2H3,(H2,22,23);3-5,12-13H,2,6-11,14H2,1H3,(H2,21,22)/t;19-,20?,24+;;;17?,20-;20-/m.0..10/s1.
What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide?
(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide has a molecular weight of 2483.96 g/mol, XLogP of 21.75, 30 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(3-morpholin-4-ylpropyl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-phenylpropyl)imidazol-4-one;3-[5-(2-amino-1-methyl-6-oxo-4-phenyl-5H-pyrimidin-4-yl)thiophen-2-yl]benzonitrile;(5R)-2-amino-3-methyl-5-(2-phenylethyl)-5-[[(1S)-3-(pyridin-2-ylamino)cyclohexyl]methyl]imidazol-4-one;N-[3-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 161227775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).