3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C107H102BrCl3FN19O9S4 — CID 158374325

IUPAC3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cc(Cl)cc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1c(Br)csc1[C@]1(C)CC(=O)N(C)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C27H26ClFN4O3S.C27H26N4O2S.C25H20N4O2S.C17H16Cl2N4O.C11H14BrN3OS/c28-23-17-22(11-12-24(23)29)37(35,36)32-15-13-19(14-16-32)18-33-25(34)27(31-26(33)30,20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-28)23(24(32)31(2)25(29)30-26)18-7-9-21(10-8-18)27(33)11-4-12-27;1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-17(7-15(24)23(2)16(20)22-17)12-3-11(8-21-9-12)10-4-13(18)6-14(19)5-10;1-6-7(12)5-17-9(6)11(2)4-8(16)15(3)10(13)14-11/h1-12,17,19H,13-16,18H2,(H2,30,31);3,5-10,13-14,16,23,33H,4,11-12H2,1-2H3,(H2,29,30);3-12,14,22H,1-2H3,(H2,27,28);3-6,8-9H,7H2,1-2H3,(H2,20,22);5H,4H2,1-3H3,(H2,13,14)/t;23?,26-;22-,25+;17-;11-/m.1000/s1
InChIKeyGUZVNPZYRPJSKR-SCLGGGMPSA-N
MW2131.65 g/mol
LogP18.90
Rot. Bonds16

About 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 158374325) has the molecular formula C107H102BrCl3FN19O9S4 and a molecular weight of 2131.65 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID158374325
Molecular FormulaC107H102BrCl3FN19O9S4
Molecular Weight2131.65 g/mol
Exact Mass2127.52
IUPAC Name3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cc(Cl)cc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1c(Br)csc1[C@]1(C)CC(=O)N(C)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C27H26ClFN4O3S.C27H26N4O2S.C25H20N4O2S.C17H16Cl2N4O.C11H14BrN3OS/c28-23-17-22(11-12-24(23)29)37(35,36)32-15-13-19(14-16-32)18-33-25(34)27(31-26(33)30,20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-28)23(24(32)31(2)25(29)30-26)18-7-9-21(10-8-18)27(33)11-4-12-27;1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-17(7-15(24)23(2)16(20)22-17)12-3-11(8-21-9-12)10-4-13(18)6-14(19)5-10;1-6-7(12)5-17-9(6)11(2)4-8(16)15(3)10(13)14-11/h1-12,17,19H,13-16,18H2,(H2,30,31);3,5-10,13-14,16,23,33H,4,11-12H2,1-2H3,(H2,29,30);3-12,14,22H,1-2H3,(H2,27,28);3-6,8-9H,7H2,1-2H3,(H2,20,22);5H,4H2,1-3H3,(H2,13,14)/t;23?,26-;22-,25+;17-;11-/m.1000/s1
InChIKeyGUZVNPZYRPJSKR-SCLGGGMPSA-N
XLogP18.90
TPSA424.67 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002131.65
LogP ≤ 518.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(5-bromo-1,3-thiazol-2-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[(4S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorothiophene-2-carbonitrile;2-amino-3-[[3-(6-methoxy-3-pyridinyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
CID 157320491

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 158374325) is 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(c2ccc(C3(O)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cc(Cl)cc(Cl)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc3occc3c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.Cc1c(Br)csc1[C@]1(C)CC(=O)N(C)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is GUZVNPZYRPJSKR-SCLGGGMPSA-N. The full InChI is InChI=1S/C27H26ClFN4O3S.C27H26N4O2S.C25H20N4O2S.C17H16Cl2N4O.C11H14BrN3OS/c28-23-17-22(11-12-24(23)29)37(35,36)32-15-13-19(14-16-32)18-33-25(34)27(31-26(33)30,20-7-3-1-4-8-20)21-9-5-2-6-10-21;1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-28)23(24(32)31(2)25(29)30-26)18-7-9-21(10-8-18)27(33)11-4-12-27;1-25(21-12-19(14-32-21)16-5-3-4-15(10-16)13-26)22(23(30)29(2)24(27)28-25)18-6-7-20-17(11-18)8-9-31-20;1-17(7-15(24)23(2)16(20)22-17)12-3-11(8-21-9-12)10-4-13(18)6-14(19)5-10;1-6-7(12)5-17-9(6)11(2)4-8(16)15(3)10(13)14-11/h1-12,17,19H,13-16,18H2,(H2,30,31);3,5-10,13-14,16,23,33H,4,11-12H2,1-2H3,(H2,29,30);3-12,14,22H,1-2H3,(H2,27,28);3-6,8-9H,7H2,1-2H3,(H2,20,22);5H,4H2,1-3H3,(H2,13,14)/t;23?,26-;22-,25+;17-;11-/m.1000/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2131.65 g/mol, XLogP of 18.90, 16 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-(1-benzofuran-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-(4-bromo-3-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(1-hydroxycyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 158374325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).