2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C108H111ClN22O11S3 — CID 157393722

IUPAC2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C(c2ccccc2)(c2ccc(-c3ccc4c(c3)OCO4)s2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(Cc3cn(C)c4ccccc34)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cccnc3)n2)N=C1N.COc1ccccc1C(=O)NCc1ccc(Cl)cc1-c1cccc(C2(C)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C26H25ClN4O3.C25H24N4O3S2.C21H29N5O.C21H17N3O3S.C15H16N6O/c1-26(24(33)31(2)25(28)30-26)18-8-6-7-16(13-18)21-14-19(27)12-11-17(21)15-29-23(32)20-9-4-5-10-22(20)34-3;1-4-34(31,32)20-10-8-17(9-11-20)22-23(30)29(3)24(27)28-25(22,2)21-13-19(15-33-21)18-7-5-6-16(12-18)14-26;1-21(11-19(27)25(3)20(22)23-21)16-7-6-10-26(14-16)13-15-12-24(2)18-9-5-4-8-17(15)18;1-24-19(25)21(23-20(24)22,14-5-3-2-4-6-14)18-10-9-17(28-18)13-7-8-15-16(11-13)27-12-26-15;1-15(6-13(22)21(2)14(16)20-15)12-9-18-8-11(19-12)10-4-3-5-17-7-10/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);5-13,15,22H,4H2,1-3H3,(H2,27,28);4-5,8-9,12,16H,6-7,10-11,13-14H2,1-3H3,(H2,22,23);2-11H,12H2,1H3,(H2,22,23);3-5,7-9H,6H2,1-2H3,(H2,16,20)/t;22-,25-;16?,21-;;15-/m.10.0/s1
InChIKeyBMHZXKMSHXDSFM-RGQPVKINSA-N
MW2024.87 g/mol
LogP14.24
Rot. Bonds19

About 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 157393722) has the molecular formula C108H111ClN22O11S3 and a molecular weight of 2024.87 g/mol. Its IUPAC name is 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID157393722
Molecular FormulaC108H111ClN22O11S3
Molecular Weight2024.87 g/mol
Exact Mass2022.77
IUPAC Name2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C(c2ccccc2)(c2ccc(-c3ccc4c(c3)OCO4)s2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(Cc3cn(C)c4ccccc34)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cccnc3)n2)N=C1N.COc1ccccc1C(=O)NCc1ccc(Cl)cc1-c1cccc(C2(C)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C26H25ClN4O3.C25H24N4O3S2.C21H29N5O.C21H17N3O3S.C15H16N6O/c1-26(24(33)31(2)25(28)30-26)18-8-6-7-16(13-18)21-14-19(27)12-11-17(21)15-29-23(32)20-9-4-5-10-22(20)34-3;1-4-34(31,32)20-10-8-17(9-11-20)22-23(30)29(3)24(27)28-25(22,2)21-13-19(15-33-21)18-7-5-6-16(12-18)14-26;1-21(11-19(27)25(3)20(22)23-21)16-7-6-10-26(14-16)13-15-12-24(2)18-9-5-4-8-17(15)18;1-24-19(25)21(23-20(24)22,14-5-3-2-4-6-14)18-10-9-17(28-18)13-7-8-15-16(11-13)27-12-26-15;1-15(6-13(22)21(2)14(16)20-15)12-9-18-8-11(19-12)10-4-3-5-17-7-10/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);5-13,15,22H,4H2,1-3H3,(H2,27,28);4-5,8-9,12,16H,6-7,10-11,13-14H2,1-3H3,(H2,22,23);2-11H,12H2,1H3,(H2,22,23);3-5,7-9H,6H2,1-2H3,(H2,16,20)/t;22-,25-;16?,21-;;15-/m.10.0/s1
InChIKeyBMHZXKMSHXDSFM-RGQPVKINSA-N
XLogP14.24
TPSA455.01 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds19
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002024.87
LogP ≤ 514.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 157393722) is 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCS(=O)(=O)c1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C(c2ccccc2)(c2ccc(-c3ccc4c(c3)OCO4)s2)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(Cc3cn(C)c4ccccc34)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cccnc3)n2)N=C1N.COc1ccccc1C(=O)NCc1ccc(Cl)cc1-c1cccc(C2(C)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is BMHZXKMSHXDSFM-RGQPVKINSA-N. The full InChI is InChI=1S/C26H25ClN4O3.C25H24N4O3S2.C21H29N5O.C21H17N3O3S.C15H16N6O/c1-26(24(33)31(2)25(28)30-26)18-8-6-7-16(13-18)21-14-19(27)12-11-17(21)15-29-23(32)20-9-4-5-10-22(20)34-3;1-4-34(31,32)20-10-8-17(9-11-20)22-23(30)29(3)24(27)28-25(22,2)21-13-19(15-33-21)18-7-5-6-16(12-18)14-26;1-21(11-19(27)25(3)20(22)23-21)16-7-6-10-26(14-16)13-15-12-24(2)18-9-5-4-8-17(15)18;1-24-19(25)21(23-20(24)22,14-5-3-2-4-6-14)18-10-9-17(28-18)13-7-8-15-16(11-13)27-12-26-15;1-15(6-13(22)21(2)14(16)20-15)12-9-18-8-11(19-12)10-4-3-5-17-7-10/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);5-13,15,22H,4H2,1-3H3,(H2,27,28);4-5,8-9,12,16H,6-7,10-11,13-14H2,1-3H3,(H2,22,23);2-11H,12H2,1H3,(H2,22,23);3-5,7-9H,6H2,1-2H3,(H2,16,20)/t;22-,25-;16?,21-;;15-/m.10.0/s1.
What are the key properties of 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2024.87 g/mol, XLogP of 14.24, 19 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[5-(1,3-benzodioxol-5-yl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-5H-pyrimidin-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-2-methoxybenzamide;(6S)-2-amino-3,6-dimethyl-6-(6-pyridin-3-ylpyrazin-2-yl)-5H-pyrimidin-4-one;3-[5-[(4S,5S)-2-amino-5-(4-ethylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 157393722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).