3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one

C114H116BrN25O6S4 — CID 158199642

IUPAC3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)c2)ncn1.CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)ncn1.CN1C(=O)C(Cc2cn(-c3cccc(Br)c3)nn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCCC4)nc3c2)N=C1N.COc1cccc(-c2csc(C3(C)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C26H22BrN7OS.2C26H25N5OS.C20H27N5O.C16H17N3O2S/c1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)30-26)12-20-14-34(32-31-20)21-8-4-7-19(27)11-21;2*1-4-5-20-13-21(29-15-28-20)19-12-22(33-14-19)26(2)23(24(32)31(3)25(27)30-26)18-10-8-17(9-11-18)16-6-7-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-16(14(20)19(2)15(17)18-16)13-8-11(9-22-13)10-5-4-6-12(7-10)21-3/h3-11,14-15,22H,12H2,1-2H3,(H2,29,30);2*8-16,23H,6-7H2,1-3H3,(H2,27,30);8-10,13-14H,3-7,11-12H2,1-2H3,(H2,21,22);4-9H,1-3H3,(H2,17,18)/t22?,26-;23-,26+;23-,26-;20-;/m0010./s1
InChIKeyGATRZIHQGXYPIP-OUHHFXPLSA-N
MW2140.52 g/mol
LogP18.40
Rot. Bonds19

About 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one

3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one (PubChem CID 158199642) has the molecular formula C114H116BrN25O6S4 and a molecular weight of 2140.52 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
PubChem CID158199642
Molecular FormulaC114H116BrN25O6S4
Molecular Weight2140.52 g/mol
Exact Mass2137.76
IUPAC Name3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one
SMILESCC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)c2)ncn1.CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)ncn1.CN1C(=O)C(Cc2cn(-c3cccc(Br)c3)nn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCCC4)nc3c2)N=C1N.COc1cccc(-c2csc(C3(C)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/C26H22BrN7OS.2C26H25N5OS.C20H27N5O.C16H17N3O2S/c1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)30-26)12-20-14-34(32-31-20)21-8-4-7-19(27)11-21;2*1-4-5-20-13-21(29-15-28-20)19-12-22(33-14-19)26(2)23(24(32)31(3)25(27)30-26)18-10-8-17(9-11-18)16-6-7-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-16(14(20)19(2)15(17)18-16)13-8-11(9-22-13)10-5-4-6-12(7-10)21-3/h3-11,14-15,22H,12H2,1-2H3,(H2,29,30);2*8-16,23H,6-7H2,1-3H3,(H2,27,30);8-10,13-14H,3-7,11-12H2,1-2H3,(H2,21,22);4-9H,1-3H3,(H2,17,18)/t22?,26-;23-,26+;23-,26-;20-;/m0010./s1
InChIKeyGATRZIHQGXYPIP-OUHHFXPLSA-N
XLogP18.40
TPSA426.56 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002140.52
LogP ≤ 518.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The IUPAC name of 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one (CID 158199642) is 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one is CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C4CC4)cc3)c2)ncn1.CC#Cc1cc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@H]3c3ccc(C4CC4)cc3)c2)ncn1.CN1C(=O)C(Cc2cn(-c3cccc(Br)c3)nn2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(CC4CCCCC4)nc3c2)N=C1N.COc1cccc(-c2csc(C3(C)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
The InChIKey is GATRZIHQGXYPIP-OUHHFXPLSA-N. The full InChI is InChI=1S/C26H22BrN7OS.2C26H25N5OS.C20H27N5O.C16H17N3O2S/c1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)30-26)12-20-14-34(32-31-20)21-8-4-7-19(27)11-21;2*1-4-5-20-13-21(29-15-28-20)19-12-22(33-14-19)26(2)23(24(32)31(3)25(27)30-26)18-10-8-17(9-11-18)16-6-7-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-16(14(20)19(2)15(17)18-16)13-8-11(9-22-13)10-5-4-6-12(7-10)21-3/h3-11,14-15,22H,12H2,1-2H3,(H2,29,30);2*8-16,23H,6-7H2,1-3H3,(H2,27,30);8-10,13-14H,3-7,11-12H2,1-2H3,(H2,21,22);4-9H,1-3H3,(H2,17,18)/t22?,26-;23-,26+;23-,26-;20-;/m0010./s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one?
3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one has a molecular weight of 2140.52 g/mol, XLogP of 18.40, 19 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-[[1-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-6-[2-(cyclohexylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[4-(6-prop-1-ynylpyrimidin-4-yl)thiophen-2-yl]-5H-pyrimidin-4-one;2-amino-5-[4-(3-methoxyphenyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one is sourced from PubChem (CID 158199642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).