(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C101H108Br2FN21O9S3 — CID 160857992

IUPAC(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn[nH]c3c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.COc1cccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1
InChIInChI=1S/C27H24FN5O.C23H21BrN4O2S.C20H22BrN3OS.C18H26N4O4S.C13H15N5O/c1-26(21-5-3-4-18(12-21)19-13-22(28)15-31-14-19)23(24(34)33(2)25(30)32-26)17-6-8-20(9-7-17)27(16-29)10-11-27;1-23(19-9-16(12-31-19)15-8-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-18-13(7-14)5-6-30-18;1-20(16-10-15(21)11-26-16)17(18(25)24(2)19(22)23-20)14-8-6-13(7-9-14)12-4-3-5-12;1-18(11-16(23)21(2)17(19)20-18)13-6-5-9-22(12-13)27(24,25)15-8-4-7-14(10-15)26-3;1-13(6-11(19)18(2)12(14)16-13)9-4-3-8-7-15-17-10(8)5-9/h3-9,12-15,23H,10-11H2,1-2H3,(H2,30,32);3-4,7-12,20H,5-6H2,1-2H3,(H2,25,27);6-12,17H,3-5H2,1-2H3,(H2,22,23);4,7-8,10,13H,5-6,9,11-12H2,1-3H3,(H2,19,20);3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)/t23?,26-;20-,23+;17?,20-;13?,18-;13-/m10100/s1
InChIKeySKCOUKUOPKCVJQ-SSAHKVBWSA-N
MW2035.12 g/mol
LogP15.07
Rot. Bonds15

About (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 160857992) has the molecular formula C101H108Br2FN21O9S3 and a molecular weight of 2035.12 g/mol. Its IUPAC name is (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID160857992
Molecular FormulaC101H108Br2FN21O9S3
Molecular Weight2035.12 g/mol
Exact Mass2031.62
IUPAC Name(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn[nH]c3c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.COc1cccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1
InChIInChI=1S/C27H24FN5O.C23H21BrN4O2S.C20H22BrN3OS.C18H26N4O4S.C13H15N5O/c1-26(21-5-3-4-18(12-21)19-13-22(28)15-31-14-19)23(24(34)33(2)25(30)32-26)17-6-8-20(9-7-17)27(16-29)10-11-27;1-23(19-9-16(12-31-19)15-8-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-18-13(7-14)5-6-30-18;1-20(16-10-15(21)11-26-16)17(18(25)24(2)19(22)23-20)14-8-6-13(7-9-14)12-4-3-5-12;1-18(11-16(23)21(2)17(19)20-18)13-6-5-9-22(12-13)27(24,25)15-8-4-7-14(10-15)26-3;1-13(6-11(19)18(2)12(14)16-13)9-4-3-8-7-15-17-10(8)5-9/h3-9,12-15,23H,10-11H2,1-2H3,(H2,30,32);3-4,7-12,20H,5-6H2,1-2H3,(H2,25,27);6-12,17H,3-5H2,1-2H3,(H2,22,23);4,7-8,10,13H,5-6,9,11-12H2,1-3H3,(H2,19,20);3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)/t23?,26-;20-,23+;17?,20-;13?,18-;13-/m10100/s1
InChIKeySKCOUKUOPKCVJQ-SSAHKVBWSA-N
XLogP15.07
TPSA427.54 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.12
LogP ≤ 515.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 160857992) is (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc(C3(C#N)CC3)cc2)[C@@](C)(c2cccc(-c3cncc(F)c3)c2)N=C1N.CN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(Br)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn[nH]c3c2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)CCO3)[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.COc1cccc(S(=O)(=O)N2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)c1.
What is the InChIKey of (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is SKCOUKUOPKCVJQ-SSAHKVBWSA-N. The full InChI is InChI=1S/C27H24FN5O.C23H21BrN4O2S.C20H22BrN3OS.C18H26N4O4S.C13H15N5O/c1-26(21-5-3-4-18(12-21)19-13-22(28)15-31-14-19)23(24(34)33(2)25(30)32-26)17-6-8-20(9-7-17)27(16-29)10-11-27;1-23(19-9-16(12-31-19)15-8-17(24)11-26-10-15)20(21(29)28(2)22(25)27-23)14-3-4-18-13(7-14)5-6-30-18;1-20(16-10-15(21)11-26-16)17(18(25)24(2)19(22)23-20)14-8-6-13(7-9-14)12-4-3-5-12;1-18(11-16(23)21(2)17(19)20-18)13-6-5-9-22(12-13)27(24,25)15-8-4-7-14(10-15)26-3;1-13(6-11(19)18(2)12(14)16-13)9-4-3-8-7-15-17-10(8)5-9/h3-9,12-15,23H,10-11H2,1-2H3,(H2,30,32);3-4,7-12,20H,5-6H2,1-2H3,(H2,25,27);6-12,17H,3-5H2,1-2H3,(H2,22,23);4,7-8,10,13H,5-6,9,11-12H2,1-3H3,(H2,19,20);3-5,7H,6H2,1-2H3,(H2,14,16)(H,15,17)/t23?,26-;20-,23+;17?,20-;13?,18-;13-/m10100/s1.
What are the key properties of (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 2035.12 g/mol, XLogP of 15.07, 15 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-5-(2,3-dihydro-1-benzofuran-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-(4-bromothiophen-2-yl)-5-(4-cyclobutylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;1-[4-[(4S)-2-amino-4-[3-(5-fluoro-3-pyridinyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;(6S)-2-amino-6-(1H-indazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 160857992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).