3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one

C96H101F3N24O8S4 — CID 158504371

IUPAC3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/2C24H19N5OS.C19H24F3N5O2.C16H15N5OS.C13H24N4O3S/c2*1-24(20-11-19(14-31-20)17-7-3-5-15(9-17)12-25)21(22(30)29(2)23(27)28-24)18-8-4-6-16(10-18)13-26;1-18(10-15(28)26(2)16(23)25-18)13-6-4-8-27(11-13)17(29)24-14-7-3-5-12(9-14)19(20,21)22;1-16(7-13(22)21(2)15(18)20-16)14-19-9-12(23-14)11-5-3-4-10(6-11)8-17;1-4-21(19,20)17-7-5-6-10(9-17)13(2)8-11(18)16(3)12(14)15-13/h2*3-11,14,21H,1-2H3,(H2,27,28);3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H2,23,25)(H,24,29);3-6,9H,7H2,1-2H3,(H2,18,20);10H,4-9H2,1-3H3,(H2,14,15)/t21-,24+;21-,24-;13?,18-;16-;10?,13-/m01000/s1
InChIKeyHKHFGOMTJQTJCY-WXFOLEMDSA-N
MW1904.29 g/mol
LogP12.83
Rot. Bonds13

About 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one

3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 158504371) has the molecular formula C96H101F3N24O8S4 and a molecular weight of 1904.29 g/mol. Its IUPAC name is 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID158504371
Molecular FormulaC96H101F3N24O8S4
Molecular Weight1904.29 g/mol
Exact Mass1902.71
IUPAC Name3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCCS(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/2C24H19N5OS.C19H24F3N5O2.C16H15N5OS.C13H24N4O3S/c2*1-24(20-11-19(14-31-20)17-7-3-5-15(9-17)12-25)21(22(30)29(2)23(27)28-24)18-8-4-6-16(10-18)13-26;1-18(10-15(28)26(2)16(23)25-18)13-6-4-8-27(11-13)17(29)24-14-7-3-5-12(9-14)19(20,21)22;1-16(7-13(22)21(2)15(18)20-16)14-19-9-12(23-14)11-5-3-4-10(6-11)8-17;1-4-21(19,20)17-7-5-6-10(9-17)13(2)8-11(18)16(3)12(14)15-13/h2*3-11,14,21H,1-2H3,(H2,27,28);3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H2,23,25)(H,24,29);3-6,9H,7H2,1-2H3,(H2,18,20);10H,4-9H2,1-3H3,(H2,14,15)/t21-,24+;21-,24-;13?,18-;16-;10?,13-/m01000/s1
InChIKeyHKHFGOMTJQTJCY-WXFOLEMDSA-N
XLogP12.83
TPSA495.01 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001904.29
LogP ≤ 512.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-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

Related Compounds

5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;2-amino-3-[[3-(1,1-dioxothiazinan-2-yl)phenyl]methyl]-5-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one;2-amino-5,5-diphenyl-3-[(3-phenylphenyl)methyl]imidazol-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
CID 159860857
(5S,6S)-2-amino-5-benzyl-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one;5-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[(3-phenylphenyl)methyl]imidazol-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-2-fluorobenzenesulfonamide
CID 160005464
3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(5S,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(4-propan-2-ylphenyl)-6-thiophen-2-yl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(1-thiophen-2-ylsulfonylpiperidin-3-yl)-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-ethyl-5-iodothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]acetamide
CID 160998115

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one (CID 158504371) is 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one is CCS(=O)(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.CN1C(=O)C[C@@](C)(C2CCCN(C(=O)Nc3cccc(C(F)(F)F)c3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)[C@@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is HKHFGOMTJQTJCY-WXFOLEMDSA-N. The full InChI is InChI=1S/2C24H19N5OS.C19H24F3N5O2.C16H15N5OS.C13H24N4O3S/c2*1-24(20-11-19(14-31-20)17-7-3-5-15(9-17)12-25)21(22(30)29(2)23(27)28-24)18-8-4-6-16(10-18)13-26;1-18(10-15(28)26(2)16(23)25-18)13-6-4-8-27(11-13)17(29)24-14-7-3-5-12(9-14)19(20,21)22;1-16(7-13(22)21(2)15(18)20-16)14-19-9-12(23-14)11-5-3-4-10(6-11)8-17;1-4-21(19,20)17-7-5-6-10(9-17)13(2)8-11(18)16(3)12(14)15-13/h2*3-11,14,21H,1-2H3,(H2,27,28);3,5,7,9,13H,4,6,8,10-11H2,1-2H3,(H2,23,25)(H,24,29);3-6,9H,7H2,1-2H3,(H2,18,20);10H,4-9H2,1-3H3,(H2,14,15)/t21-,24+;21-,24-;13?,18-;16-;10?,13-/m01000/s1.
What are the key properties of 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one?
3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1904.29 g/mol, XLogP of 12.83, 13 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]benzonitrile;3-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-5-yl]benzonitrile;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide;(6S)-2-amino-6-(1-ethylsulfonylpiperidin-3-yl)-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 158504371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).