3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one

C129H134BrClFN23O11S6 — CID 160945617

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (PubChem CID 160945617) has the molecular formula C129H134BrClFN23O11S6 and a molecular weight of 2509.40 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
• PubChem CID: 160945617
• Molecular Formula: C129H134BrClFN23O11S6
• Molecular Weight: 2509.40 g/mol
• Exact Mass: 2505.78
• IUPAC Name: 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one
• SMILES: CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@@H]2CCN(S(C)(=O)=O)C2)C1=O.CN1C(=O)C[C@@](C)(c2cc(-c3ccccc3)c3sccc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccs3)c3sccc3c2)N=C1N.CN1OCC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1ccc(CNc2ccc3[nH]ccc3c2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.COc1ccc2c(c1)CCC21C(=O)N(C)C(N)=N[C@]1(C)c1cc(Br)cs1
• InChI: InChI=1S/C34H38N6O3.C22H25ClN4O3S.C20H19N3OS.C19H20BrN3O2S.C18H17N3OS2.C16H15FN4OS/c1-22(41)39-15-12-23(13-16-39)21-40-32(42)34(2,38-33(40)35)27-6-4-5-24(17-27)30-19-29(43-3)9-7-26(30)20-37-28-8-10-31-25(18-28)11-14-36-31;1-22(18-7-3-5-16(11-18)17-6-4-8-19(23)12-17)20(28)27(21(24)25-22)14-15-9-10-26(13-15)31(2,29)30;1-20(12-17(24)23(2)19(21)22-20)15-10-14-8-9-25-18(14)16(11-15)13-6-4-3-5-7-13;1-18(15-9-12(20)10-26-15)19(16(24)23(2)17(21)22-18)7-6-11-8-13(25-3)4-5-14(11)19;1-18(10-15(22)21(2)17(19)20-18)12-8-11-5-7-24-16(11)13(9-12)14-4-3-6-23-14;1-16(9-22-21(2)15(19)20-16)14-6-12(8-23-14)10-3-4-13(17)11(5-10)7-18/h4-11,14,17-19,23,36-37H,12-13,15-16,20-21H2,1-3H3,(H2,35,38);3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,24,25);3-11H,12H2,1-2H3,(H2,21,22);4-5,8-10H,6-7H2,1-3H3,(H2,21,22);3-9H,10H2,1-2H3,(H2,19,20);3-6,8H,9H2,1-2H3,(H2,19,20)/t;15-,22?;20-;18-,19?;18-;/m.1010./s1
• InChIKey: SVBIZPLHQVXVOB-JOGWYTQGSA-N
• XLogP: 21.97
• TPSA: 472.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.40
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?

The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one (CID 160945617) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one.

What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?

The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is CC1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@@H]2CCN(S(C)(=O)=O)C2)C1=O.CN1C(=O)C[C@@](C)(c2cc(-c3ccccc3)c3sccc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccs3)c3sccc3c2)N=C1N.CN1OCC(C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.COc1ccc(CNc2ccc3[nH]ccc3c2)c(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c1.COc1ccc2c(c1)CCC21C(=O)N(C)C(N)=N[C@]1(C)c1cc(Br)cs1.

What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?

The InChIKey is SVBIZPLHQVXVOB-JOGWYTQGSA-N. The full InChI is InChI=1S/C34H38N6O3.C22H25ClN4O3S.C20H19N3OS.C19H20BrN3O2S.C18H17N3OS2.C16H15FN4OS/c1-22(41)39-15-12-23(13-16-39)21-40-32(42)34(2,38-33(40)35)27-6-4-5-24(17-27)30-19-29(43-3)9-7-26(30)20-37-28-8-10-31-25(18-28)11-14-36-31;1-22(18-7-3-5-16(11-18)17-6-4-8-19(23)12-17)20(28)27(21(24)25-22)14-15-9-10-26(13-15)31(2,29)30;1-20(12-17(24)23(2)19(21)22-20)15-10-14-8-9-25-18(14)16(11-15)13-6-4-3-5-7-13;1-18(15-9-12(20)10-26-15)19(16(24)23(2)17(21)22-18)7-6-11-8-13(25-3)4-5-14(11)19;1-18(10-15(22)21(2)17(19)20-18)12-8-11-5-7-24-16(11)13(9-12)14-4-3-6-23-14;1-16(9-22-21(2)15(19)20-16)14-6-12(8-23-14)10-3-4-13(17)11(5-10)7-18/h4-11,14,17-19,23,36-37H,12-13,15-16,20-21H2,1-3H3,(H2,35,38);3-8,11-12,15H,9-10,13-14H2,1-2H3,(H2,24,25);3-11H,12H2,1-2H3,(H2,21,22);4-5,8-10H,6-7H2,1-3H3,(H2,21,22);3-9H,10H2,1-2H3,(H2,19,20);3-6,8H,9H2,1-2H3,(H2,19,20)/t;15-,22?;20-;18-,19?;18-;/m.1010./s1.

What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one?

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one has a molecular weight of 2509.40 g/mol, XLogP of 21.97, 21 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[2-[(1H-indol-5-ylamino)methyl]-5-methoxyphenyl]phenyl]-5-methylimidazol-4-one;(6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]methyl]imidazol-4-one;5-[5-(3-amino-2,5-dimethyl-6H-1,2,4-oxadiazin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(7-phenyl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(7-thiophen-2-yl-1-benzothiophen-5-yl)-5H-pyrimidin-4-one is sourced from PubChem (CID 160945617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).