1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one

C80H81BrCl3N19O4S2 — CID 161162389

IUPAC1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)C(C/C=C/c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2sc(Br)cc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(Cl)c3)ccn2)N=C1N.CN1C(=O)[C@@](C)(C[C@H]2CCC[C@@H](Nc3cnccn3)C2)N=C1N
InChIInChI=1S/C27H23N5OS.C20H18BrClN4OS.C17H16Cl2N4O.C16H24N6O/c1-27(24-14-22(17-34-24)21-10-4-9-20(13-21)16-29)23(25(33)32(2)26(30)31-27)11-5-7-18-6-3-8-19(12-18)15-28;1-19(16-13(22)9-14(21)28-16)15(17(27)26(2)18(24)25-19)11-3-5-12(6-4-11)20(10-23)7-8-20;1-17(9-15(24)23(2)16(20)22-17)14-7-10(3-4-21-14)11-5-12(18)8-13(19)6-11;1-16(14(23)22(2)15(17)21-16)9-11-4-3-5-12(8-11)20-13-10-18-6-7-19-13/h3-10,12-14,17,23H,11H2,1-2H3,(H2,30,31);3-6,9,15H,7-8H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,20,22);6-7,10-12H,3-5,8-9H2,1-2H3,(H2,17,21)(H,19,20)/b7-5+;;;/t23?,27-;15?,19-;17-;11-,12+,16+/m0000/s1
InChIKeyUQBXINOXLDRSTG-YLUDKGDESA-N
MW1623.05 g/mol
LogP14.22
Rot. Bonds14

About 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one

1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one (PubChem CID 161162389) has the molecular formula C80H81BrCl3N19O4S2 and a molecular weight of 1623.05 g/mol. Its IUPAC name is 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
PubChem CID161162389
Molecular FormulaC80H81BrCl3N19O4S2
Molecular Weight1623.05 g/mol
Exact Mass1619.44
IUPAC Name1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one
SMILESCN1C(=O)C(C/C=C/c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2sc(Br)cc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(Cl)c3)ccn2)N=C1N.CN1C(=O)[C@@](C)(C[C@H]2CCC[C@@H](Nc3cnccn3)C2)N=C1N
InChIInChI=1S/C27H23N5OS.C20H18BrClN4OS.C17H16Cl2N4O.C16H24N6O/c1-27(24-14-22(17-34-24)21-10-4-9-20(13-21)16-29)23(25(33)32(2)26(30)31-27)11-5-7-18-6-3-8-19(12-18)15-28;1-19(16-13(22)9-14(21)28-16)15(17(27)26(2)18(24)25-19)11-3-5-12(6-4-11)20(10-23)7-8-20;1-17(9-15(24)23(2)16(20)22-17)14-7-10(3-4-21-14)11-5-12(18)8-13(19)6-11;1-16(14(23)22(2)15(17)21-16)9-11-4-3-5-12(8-11)20-13-10-18-6-7-19-13/h3-10,12-14,17,23H,11H2,1-2H3,(H2,30,31);3-6,9,15H,7-8H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,20,22);6-7,10-12H,3-5,8-9H2,1-2H3,(H2,17,21)(H,19,20)/b7-5+;;;/t23?,27-;15?,19-;17-;11-,12+,16+/m0000/s1
InChIKeyUQBXINOXLDRSTG-YLUDKGDESA-N
XLogP14.22
TPSA356.83 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001623.05
LogP ≤ 514.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The IUPAC name of 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one (CID 161162389) is 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one.
What is the SMILES notation for 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The canonical SMILES for 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one is CN1C(=O)C(C/C=C/c2cccc(C#N)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2sc(Br)cc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(Cl)c3)ccn2)N=C1N.CN1C(=O)[C@@](C)(C[C@H]2CCC[C@@H](Nc3cnccn3)C2)N=C1N.
What is the InChIKey of 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
The InChIKey is UQBXINOXLDRSTG-YLUDKGDESA-N. The full InChI is InChI=1S/C27H23N5OS.C20H18BrClN4OS.C17H16Cl2N4O.C16H24N6O/c1-27(24-14-22(17-34-24)21-10-4-9-20(13-21)16-29)23(25(33)32(2)26(30)31-27)11-5-7-18-6-3-8-19(12-18)15-28;1-19(16-13(22)9-14(21)28-16)15(17(27)26(2)18(24)25-19)11-3-5-12(6-4-11)20(10-23)7-8-20;1-17(9-15(24)23(2)16(20)22-17)14-7-10(3-4-21-14)11-5-12(18)8-13(19)6-11;1-16(14(23)22(2)15(17)21-16)9-11-4-3-5-12(8-11)20-13-10-18-6-7-19-13/h3-10,12-14,17,23H,11H2,1-2H3,(H2,30,31);3-6,9,15H,7-8H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,20,22);6-7,10-12H,3-5,8-9H2,1-2H3,(H2,17,21)(H,19,20)/b7-5+;;;/t23?,27-;15?,19-;17-;11-,12+,16+/m0000/s1.
What are the key properties of 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one?
1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one has a molecular weight of 1623.05 g/mol, XLogP of 14.22, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4S)-2-amino-4-(5-bromo-3-chlorothiophen-2-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;3-[(E)-3-[(4S)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]prop-1-enyl]benzonitrile;(6S)-2-amino-6-[4-(3,5-dichlorophenyl)-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-3,5-dimethyl-5-[[(1S,3R)-3-(pyrazin-2-ylamino)cyclohexyl]methyl]imidazol-4-one is sourced from PubChem (CID 161162389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).