(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

C115H123FN28O10S5 — CID 161145294

IUPAC(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESCC(C)S(=O)(=O)c1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(C#N)s2)cc1.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.Cc1nn(C)c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12
InChIInChI=1S/C28H29N5O2.C21H23N5OS.C20H22N4O3S2.C17H18N4O2.C16H14FN5OS.C13H17N5OS/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14;1-12(2)29(26,27)15-8-5-13(6-9-15)17-18(25)24(4)19(22)23-20(17,3)16-10-7-14(11-21)28-16;1-17(10-15(23)21(2)16(18)20-17)12-6-3-5-11(9-12)13-7-4-8-14(22)19-13;1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18;1-7-8-5-9(20-11(8)18(4)16-7)13(2)6-10(19)17(3)12(14)15-13/h2-14,19H,15-18,20H2,1H3,(H2,29,30);5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23);5-10,12,17H,1-4H3,(H2,22,23);3-9H,10H2,1-2H3,(H2,18,20)(H,19,22);3-5,8H,6H2,1-2H3,(H2,19,21);5H,6H2,1-4H3,(H2,14,15)/t;21-;17?,20-;17-;16-;13-/m.01000/s1
InChIKeyUNYVKNQDBOMAEB-SZVRIVAUSA-N
MW2236.77 g/mol
LogP13.81
Rot. Bonds18

About (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one

(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 161145294) has the molecular formula C115H123FN28O10S5 and a molecular weight of 2236.77 g/mol. Its IUPAC name is (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID161145294
Molecular FormulaC115H123FN28O10S5
Molecular Weight2236.77 g/mol
Exact Mass2234.86
IUPAC Name(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one
SMILESCC(C)S(=O)(=O)c1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(C#N)s2)cc1.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.Cc1nn(C)c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12
InChIInChI=1S/C28H29N5O2.C21H23N5OS.C20H22N4O3S2.C17H18N4O2.C16H14FN5OS.C13H17N5OS/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14;1-12(2)29(26,27)15-8-5-13(6-9-15)17-18(25)24(4)19(22)23-20(17,3)16-10-7-14(11-21)28-16;1-17(10-15(23)21(2)16(18)20-17)12-6-3-5-11(9-12)13-7-4-8-14(22)19-13;1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18;1-7-8-5-9(20-11(8)18(4)16-7)13(2)6-10(19)17(3)12(14)15-13/h2-14,19H,15-18,20H2,1H3,(H2,29,30);5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23);5-10,12,17H,1-4H3,(H2,22,23);3-9H,10H2,1-2H3,(H2,18,20)(H,19,22);3-5,8H,6H2,1-2H3,(H2,19,21);5H,6H2,1-4H3,(H2,14,15)/t;21-;17?,20-;17-;16-;13-/m.01000/s1
InChIKeyUNYVKNQDBOMAEB-SZVRIVAUSA-N
XLogP13.81
TPSA538.80 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.77
LogP ≤ 513.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Analyze (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(5-acetylthiophen-2-yl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;3-[5-[(4S,5S)-2-amino-5-[4-(1,1-difluoroethyl)-3-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)-3-fluorophenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(2-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzamide
CID 158978745
(5S,6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[2-(cyclobutylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S,5R)-2-amino-5-(1-cyclopropylsulfonylpiperidin-4-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3-[[3-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one
CID 158156109
3-[[3-(3-acetylphenyl)phenyl]methyl]-2-amino-5,5-diphenylimidazol-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-methyl-3-(1-propylpyrazol-4-yl)pyrazol-5-yl]-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxopiperidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxopiperidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-[3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]phenyl]acetonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(1H-pyrazol-4-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 160130551
(5S)-2-amino-5-(cyclohexylmethyl)-5-cyclopropyl-3-methylimidazol-4-one;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-pentyl-2H-indazol-5-yl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(4-pyridin-3-yl-2-pyridinyl)-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophene-2-carbonyl)piperidin-3-yl]-5H-pyrimidin-4-one
CID 160835446
3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-benzylbenzamide;3-[5-[(4S,5R)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(5S,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[1-(cyclopropylmethyl)indazol-6-yl]-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-2-ylmethylamino)phenyl]imidazol-4-one
CID 161332280
3-[5-[(4S,5S)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-5-[2-(cyclopropylmethyl)indazol-5-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-5-[3-(5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;N-[2-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]methanesulfonamide
CID 162236742

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one (CID 161145294) is (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is CC(C)S(=O)(=O)c1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2ccc(C#N)s2)cc1.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cnc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1CCN(C(=O)c2cccc(CN3C(=O)C(c4ccccc4)(c4ccccc4)N=C3N)c2)CC1.Cc1nn(C)c2sc([C@]3(C)CC(=O)N(C)C(N)=N3)cc12.
What is the InChIKey of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is UNYVKNQDBOMAEB-SZVRIVAUSA-N. The full InChI is InChI=1S/C28H29N5O2.C21H23N5OS.C20H22N4O3S2.C17H18N4O2.C16H14FN5OS.C13H17N5OS/c1-31-15-17-32(18-16-31)25(34)22-10-8-9-21(19-22)20-33-26(35)28(30-27(33)29,23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14;1-12(2)29(26,27)15-8-5-13(6-9-15)17-18(25)24(4)19(22)23-20(17,3)16-10-7-14(11-21)28-16;1-17(10-15(23)21(2)16(18)20-17)12-6-3-5-11(9-12)13-7-4-8-14(22)19-13;1-16(6-13(23)22(2)15(19)21-16)12-8-20-14(24-12)9-3-4-11(17)10(5-9)7-18;1-7-8-5-9(20-11(8)18(4)16-7)13(2)6-10(19)17(3)12(14)15-13/h2-14,19H,15-18,20H2,1H3,(H2,29,30);5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23);5-10,12,17H,1-4H3,(H2,22,23);3-9H,10H2,1-2H3,(H2,18,20)(H,19,22);3-5,8H,6H2,1-2H3,(H2,19,21);5H,6H2,1-4H3,(H2,14,15)/t;21-;17?,20-;17-;16-;13-/m.01000/s1.
What are the key properties of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one?
(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 2236.77 g/mol, XLogP of 13.81, 18 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-ylsulfonylphenyl)-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[3-(6-oxo-1H-pyridin-2-yl)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1,3-thiazol-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-(1,3-dimethylthieno[3,2-d]pyrazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-3-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 161145294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).