(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C101H100BrN25O8S4 — CID 162130615

IUPAC(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Br)c(-c3cncc(C#N)c3)s2)N=C1N.COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.COc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.Cc1nn(-c2ccccc2)nc1C(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1
InChIInChI=1S/2C24H22N4O2S.C21H27N7O2.C16H14BrN5OS.C16H15N5OS/c2*1-24(20-12-18(14-31-20)17-6-4-5-15(11-17)13-25)21(22(29)28(2)23(26)27-24)16-7-9-19(30-3)10-8-16;1-14-18(25-28(24-14)16-9-5-4-6-10-16)19(30)27-11-7-8-15(13-27)21(2)12-17(29)26(3)20(22)23-21;1-16(5-13(23)22(2)15(19)21-16)12-4-11(17)14(24-12)10-3-9(6-18)7-20-8-10;1-16(5-14(22)21(2)15(18)20-16)13-4-12(9-23-13)11-3-10(6-17)7-19-8-11/h2*4-12,14,21H,1-3H3,(H2,26,27);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H2,22,23);3-4,7-8H,5H2,1-2H3,(H2,19,21);3-4,7-9H,5H2,1-2H3,(H2,18,20)/t21-,24+;21-,24-;15?,21-;2*16-/m01000/s1
InChIKeyZIPOUNYSRUSTTD-CGKKGQNSSA-N
MW2000.25 g/mol
LogP14.44
Rot. Bonds15

About (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 162130615) has the molecular formula C101H100BrN25O8S4 and a molecular weight of 2000.25 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID162130615
Molecular FormulaC101H100BrN25O8S4
Molecular Weight2000.25 g/mol
Exact Mass1997.63
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Br)c(-c3cncc(C#N)c3)s2)N=C1N.COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.COc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.Cc1nn(-c2ccccc2)nc1C(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1
InChIInChI=1S/2C24H22N4O2S.C21H27N7O2.C16H14BrN5OS.C16H15N5OS/c2*1-24(20-12-18(14-31-20)17-6-4-5-15(11-17)13-25)21(22(29)28(2)23(26)27-24)16-7-9-19(30-3)10-8-16;1-14-18(25-28(24-14)16-9-5-4-6-10-16)19(30)27-11-7-8-15(13-27)21(2)12-17(29)26(3)20(22)23-21;1-16(5-13(23)22(2)15(19)21-16)12-4-11(17)14(24-12)10-3-9(6-18)7-20-8-10;1-16(5-14(22)21(2)15(18)20-16)13-4-12(9-23-13)11-3-10(6-17)7-19-8-11/h2*4-12,14,21H,1-3H3,(H2,26,27);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H2,22,23);3-4,7-8H,5H2,1-2H3,(H2,19,21);3-4,7-9H,5H2,1-2H3,(H2,18,20)/t21-,24+;21-,24-;15?,21-;2*16-/m01000/s1
InChIKeyZIPOUNYSRUSTTD-CGKKGQNSSA-N
XLogP14.44
TPSA483.87 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002000.25
LogP ≤ 514.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 162130615) is (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(Br)c(-c3cncc(C#N)c3)s2)N=C1N.COc1ccc([C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.COc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.Cc1nn(-c2ccccc2)nc1C(=O)N1CCCC([C@]2(C)CC(=O)N(C)C(N)=N2)C1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is ZIPOUNYSRUSTTD-CGKKGQNSSA-N. The full InChI is InChI=1S/2C24H22N4O2S.C21H27N7O2.C16H14BrN5OS.C16H15N5OS/c2*1-24(20-12-18(14-31-20)17-6-4-5-15(11-17)13-25)21(22(29)28(2)23(26)27-24)16-7-9-19(30-3)10-8-16;1-14-18(25-28(24-14)16-9-5-4-6-10-16)19(30)27-11-7-8-15(13-27)21(2)12-17(29)26(3)20(22)23-21;1-16(5-13(23)22(2)15(19)21-16)12-4-11(17)14(24-12)10-3-9(6-18)7-20-8-10;1-16(5-14(22)21(2)15(18)20-16)13-4-12(9-23-13)11-3-10(6-17)7-19-8-11/h2*4-12,14,21H,1-3H3,(H2,26,27);4-6,9-10,15H,7-8,11-13H2,1-3H3,(H2,22,23);3-4,7-8H,5H2,1-2H3,(H2,19,21);3-4,7-9H,5H2,1-2H3,(H2,18,20)/t21-,24+;21-,24-;15?,21-;2*16-/m01000/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
(6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2000.25 g/mol, XLogP of 14.44, 15 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[1-(5-methyl-2-phenyltriazole-4-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-bromothiophen-2-yl]pyridine-3-carbonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[5-[(4S,5S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 162130615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).