3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

C165H175ClN36O14S4 — CID 161478050

IUPAC3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCN(C(=O)N(C)C)C(C)c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1.CN1C(=O)C[C@@](C)(c2cc(C#N)ccc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cnn(CC4CCC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2sccc2C#N)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCC3CC3)c2)C(N)=N1.N#Cc1ccccc1-c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C29H22N4O.C25H26N4O2S.2C23H25N5O3S.C23H29N5O2.C18H23N5O.C13H13ClN4O.C11H12N4OS/c30-19-23-11-7-8-17-26(23)22-12-9-10-21(18-22)20-33-27(34)29(32-28(33)31,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-25(20-7-8-21-18(12-20)9-10-32-21)13-22(30)29(24(26)28-25)15-17-3-2-4-19(11-17)23(31)27-14-16-5-6-16;2*1-23(18-7-5-6-16(14-18)15-24)20(21(29)27(2)22(25)26-23)17-8-10-19(11-9-17)28-12-3-4-13-32(28,30)31;1-6-28(22(30)26(3)4)16(2)17-11-10-14-19(15-17)23(18-12-8-7-9-13-18)20(29)27(5)21(24)25-23;1-18(9-16(24)22(2)17(19)21-18)14-7-6-13-10-20-23(15(13)8-14)11-12-4-3-5-12;1-13(6-11(19)18(2)12(16)17-13)9-5-8(7-15)3-4-10(9)14;1-11(9-7(6-12)3-4-17-9)5-8(16)15(2)10(13)14-11/h1-18H,20H2,(H2,31,32);2-4,7-12,16H,5-6,13-15H2,1H3,(H2,26,28)(H,27,31);2*5-11,14,20H,3-4,12-13H2,1-2H3,(H2,25,26);7-16H,6H2,1-5H3,(H2,24,25);6-8,10,12H,3-5,9,11H2,1-2H3,(H2,19,21);3-5H,6H2,1-2H3,(H2,16,17);3-4H,5H2,1-2H3,(H2,13,14)/t;25-;20-,23+;20-,23-;;18-;13-;11-/m.001.000/s1
InChIKeyWDZBNVVFLXDOLT-VGJMNEMTSA-N
MW3050.17 g/mol
LogP21.00
Rot. Bonds27

About 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (PubChem CID 161478050) has the molecular formula C165H175ClN36O14S4 and a molecular weight of 3050.17 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
PubChem CID161478050
Molecular FormulaC165H175ClN36O14S4
Molecular Weight3050.17 g/mol
Exact Mass3047.27
IUPAC Name3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile
SMILESCCN(C(=O)N(C)C)C(C)c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1.CN1C(=O)C[C@@](C)(c2cc(C#N)ccc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cnn(CC4CCC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2sccc2C#N)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCC3CC3)c2)C(N)=N1.N#Cc1ccccc1-c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1
InChIInChI=1S/C29H22N4O.C25H26N4O2S.2C23H25N5O3S.C23H29N5O2.C18H23N5O.C13H13ClN4O.C11H12N4OS/c30-19-23-11-7-8-17-26(23)22-12-9-10-21(18-22)20-33-27(34)29(32-28(33)31,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-25(20-7-8-21-18(12-20)9-10-32-21)13-22(30)29(24(26)28-25)15-17-3-2-4-19(11-17)23(31)27-14-16-5-6-16;2*1-23(18-7-5-6-16(14-18)15-24)20(21(29)27(2)22(25)26-23)17-8-10-19(11-9-17)28-12-3-4-13-32(28,30)31;1-6-28(22(30)26(3)4)16(2)17-11-10-14-19(15-17)23(18-12-8-7-9-13-18)20(29)27(5)21(24)25-23;1-18(9-16(24)22(2)17(19)21-18)14-7-6-13-10-20-23(15(13)8-14)11-12-4-3-5-12;1-13(6-11(19)18(2)12(16)17-13)9-5-8(7-15)3-4-10(9)14;1-11(9-7(6-12)3-4-17-9)5-8(16)15(2)10(13)14-11/h1-18H,20H2,(H2,31,32);2-4,7-12,16H,5-6,13-15H2,1H3,(H2,26,28)(H,27,31);2*5-11,14,20H,3-4,12-13H2,1-2H3,(H2,25,26);7-16H,6H2,1-5H3,(H2,24,25);6-8,10,12H,3-5,9,11H2,1-2H3,(H2,19,21);3-5H,6H2,1-2H3,(H2,16,17);3-4H,5H2,1-2H3,(H2,13,14)/t;25-;20-,23+;20-,23-;;18-;13-;11-/m.001.000/s1
InChIKeyWDZBNVVFLXDOLT-VGJMNEMTSA-N
XLogP21.00
TPSA733.70 Ų
H-Bond Donors9
H-Bond Acceptors39
Rotatable Bonds27
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003050.17
LogP ≤ 521.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1039

Analyze 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile (CID 161478050) is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is CCN(C(=O)N(C)C)C(C)c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1.CN1C(=O)C[C@@](C)(c2cc(C#N)ccc2Cl)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cnn(CC4CCC4)c3c2)N=C1N.CN1C(=O)C[C@@](C)(c2sccc2C#N)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2ccc(N3CCCCS3(=O)=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(Cc2cccc(C(=O)NCC3CC3)c2)C(N)=N1.N#Cc1ccccc1-c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.
What is the InChIKey of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is WDZBNVVFLXDOLT-VGJMNEMTSA-N. The full InChI is InChI=1S/C29H22N4O.C25H26N4O2S.2C23H25N5O3S.C23H29N5O2.C18H23N5O.C13H13ClN4O.C11H12N4OS/c30-19-23-11-7-8-17-26(23)22-12-9-10-21(18-22)20-33-27(34)29(32-28(33)31,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-25(20-7-8-21-18(12-20)9-10-32-21)13-22(30)29(24(26)28-25)15-17-3-2-4-19(11-17)23(31)27-14-16-5-6-16;2*1-23(18-7-5-6-16(14-18)15-24)20(21(29)27(2)22(25)26-23)17-8-10-19(11-9-17)28-12-3-4-13-32(28,30)31;1-6-28(22(30)26(3)4)16(2)17-11-10-14-19(15-17)23(18-12-8-7-9-13-18)20(29)27(5)21(24)25-23;1-18(9-16(24)22(2)17(19)21-18)14-7-6-13-10-20-23(15(13)8-14)11-12-4-3-5-12;1-13(6-11(19)18(2)12(16)17-13)9-5-8(7-15)3-4-10(9)14;1-11(9-7(6-12)3-4-17-9)5-8(16)15(2)10(13)14-11/h1-18H,20H2,(H2,31,32);2-4,7-12,16H,5-6,13-15H2,1H3,(H2,26,28)(H,27,31);2*5-11,14,20H,3-4,12-13H2,1-2H3,(H2,25,26);7-16H,6H2,1-5H3,(H2,24,25);6-8,10,12H,3-5,9,11H2,1-2H3,(H2,19,21);3-5H,6H2,1-2H3,(H2,16,17);3-4H,5H2,1-2H3,(H2,13,14)/t;25-;20-,23+;20-,23-;;18-;13-;11-/m.001.000/s1.
What are the key properties of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile?
3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 3050.17 g/mol, XLogP of 21.00, 27 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-(cyclopropylmethyl)benzamide;(6S)-2-amino-6-[1-(cyclobutylmethyl)indazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-chlorobenzonitrile;2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;3-[(4S,5S)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;1-[1-[3-(2-amino-1-methyl-5-oxo-4-phenylimidazol-4-yl)phenyl]ethyl]-1-ethyl-3,3-dimethylurea;2-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 161478050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).