(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

C92H99BrN20O4S4 — CID 159557603

IUPAC(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@@](C/C=C/c2ccccc2)(n2cccn2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CSc1cccc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/2C25H28N6OS.C22H22BrN5OS.C20H21N3OS/c2*1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20;1-21(18-14-17(23)15-30-18)22(28-13-7-12-25-28,19(29)27(2)20(24)26-21)11-6-10-16-8-4-3-5-9-16;1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h2*3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29);3-10,12-15H,11H2,1-2H3,(H2,24,26);3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)/b;;10-6+;/t22-,25+;22-,25-;21-,22-;20-/m0111/s1
InChIKeyMGERGVRFISSNMA-KZVVMZQQSA-N
MW1757.11 g/mol
LogP15.16
Rot. Bonds17

About (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one

(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (PubChem CID 159557603) has the molecular formula C92H99BrN20O4S4 and a molecular weight of 1757.11 g/mol. Its IUPAC name is (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
PubChem CID159557603
Molecular FormulaC92H99BrN20O4S4
Molecular Weight1757.11 g/mol
Exact Mass1754.62
IUPAC Name(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@@](C/C=C/c2ccccc2)(n2cccn2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CSc1cccc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C)C3=O)c2)c1
InChIInChI=1S/2C25H28N6OS.C22H22BrN5OS.C20H21N3OS/c2*1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20;1-21(18-14-17(23)15-30-18)22(28-13-7-12-25-28,19(29)27(2)20(24)26-21)11-6-10-16-8-4-3-5-9-16;1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h2*3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29);3-10,12-15H,11H2,1-2H3,(H2,24,26);3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)/b;;10-6+;/t22-,25+;22-,25-;21-,22-;20-/m0111/s1
InChIKeyMGERGVRFISSNMA-KZVVMZQQSA-N
XLogP15.16
TPSA310.62 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001757.11
LogP ≤ 515.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one (CID 159557603) is (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is CN1C(=O)[C@@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CN1C(=O)[C@@](C/C=C/c2ccccc2)(n2cccn2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)[C@H](C2CCN(c3ccccc3)CC2)[C@@](C)(c2cc(-c3cncnc3)cs2)N=C1N.CSc1cccc(-c2cccc([C@@]3(C4CC4)N=C(N)N(C)C3=O)c2)c1.
What is the InChIKey of (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
The InChIKey is MGERGVRFISSNMA-KZVVMZQQSA-N. The full InChI is InChI=1S/2C25H28N6OS.C22H22BrN5OS.C20H21N3OS/c2*1-25(21-12-18(15-33-21)19-13-27-16-28-14-19)22(23(32)30(2)24(26)29-25)17-8-10-31(11-9-17)20-6-4-3-5-7-20;1-21(18-14-17(23)15-30-18)22(28-13-7-12-25-28,19(29)27(2)20(24)26-21)11-6-10-16-8-4-3-5-9-16;1-23-18(24)20(15-9-10-15,22-19(23)21)16-7-3-5-13(11-16)14-6-4-8-17(12-14)25-2/h2*3-7,12-17,22H,8-11H2,1-2H3,(H2,26,29);3-10,12-15H,11H2,1-2H3,(H2,24,26);3-8,11-12,15H,9-10H2,1-2H3,(H2,21,22)/b;;10-6+;/t22-,25+;22-,25-;21-,22-;20-/m0111/s1.
What are the key properties of (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one?
(5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one has a molecular weight of 1757.11 g/mol, XLogP of 15.16, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-6-(4-bromothiophen-2-yl)-3,6-dimethyl-5-[(E)-3-phenylprop-2-enyl]-5-pyrazol-1-ylpyrimidin-4-one;(5R)-2-amino-5-cyclopropyl-3-methyl-5-[3-(3-methylsulfanylphenyl)phenyl]imidazol-4-one;(5R,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-3,6-dimethyl-5-(1-phenylpiperidin-4-yl)-6-(4-pyrimidin-5-ylthiophen-2-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 159557603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).