(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

C124H140ClN25O7S3 — CID 158970202

IUPAC(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CN(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(C2CCCN(CCCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(Cl)c3)c3sccc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3scc(-c4ccc(C#N)s4)c3c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCCCC1
InChIInChI=1S/C27H29N5O2.C23H28N4O.C20H18ClN3OS.C20H30N4O.C19H16N4OS2.C15H19N5O/c1-31(2)17-16-29-24(33)21-11-9-10-20(18-21)19-32-25(34)27(30-26(32)28,22-12-5-3-6-13-22)23-14-7-4-8-15-23;24-22-25-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21(28)27(22)18-10-17-26-15-8-3-9-16-26;1-20(11-17(25)24(2)19(22)23-20)14-8-13-6-7-26-18(13)16(10-14)12-4-3-5-15(21)9-12;1-20(14-18(25)23(2)19(21)22-20)17-11-7-13-24(15-17)12-6-10-16-8-4-3-5-9-16;1-19(8-17(24)23(2)18(21)22-19)11-3-5-15-13(7-11)14(10-25-15)16-6-4-12(9-20)26-16;1-4-20-12-7-11(6-5-10(12)9-17-20)15(2)8-13(21)19(3)14(16)18-15/h3-15,18H,16-17,19H2,1-2H3,(H2,28,30)(H,29,33);1-2,4-7,11-14H,3,8-10,15-18H2,(H2,24,25);3-10H,11H2,1-2H3,(H2,22,23);3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,21,22);3-7,10H,8H2,1-2H3,(H2,21,22);5-7,9H,4,8H2,1-3H3,(H2,16,18)/t;;20-;17?,20-;19-;15-/m..0000/s1
InChIKeyJNSFYYSTWAQFBR-NQDCOLQHSA-N
MW2224.31 g/mol
LogP17.76
Rot. Bonds25

About (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide

(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 158970202) has the molecular formula C124H140ClN25O7S3 and a molecular weight of 2224.31 g/mol. Its IUPAC name is (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID158970202
Molecular FormulaC124H140ClN25O7S3
Molecular Weight2224.31 g/mol
Exact Mass2222.02
IUPAC Name(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCCn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CN(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(C2CCCN(CCCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(Cl)c3)c3sccc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3scc(-c4ccc(C#N)s4)c3c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCCCC1
InChIInChI=1S/C27H29N5O2.C23H28N4O.C20H18ClN3OS.C20H30N4O.C19H16N4OS2.C15H19N5O/c1-31(2)17-16-29-24(33)21-11-9-10-20(18-21)19-32-25(34)27(30-26(32)28,22-12-5-3-6-13-22)23-14-7-4-8-15-23;24-22-25-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21(28)27(22)18-10-17-26-15-8-3-9-16-26;1-20(11-17(25)24(2)19(22)23-20)14-8-13-6-7-26-18(13)16(10-14)12-4-3-5-15(21)9-12;1-20(14-18(25)23(2)19(21)22-20)17-11-7-13-24(15-17)12-6-10-16-8-4-3-5-9-16;1-19(8-17(24)23(2)18(21)22-19)11-3-5-15-13(7-11)14(10-25-15)16-6-4-12(9-20)26-16;1-4-20-12-7-11(6-5-10(12)9-17-20)15(2)8-13(21)19(3)14(16)18-15/h3-15,18H,16-17,19H2,1-2H3,(H2,28,30)(H,29,33);1-2,4-7,11-14H,3,8-10,15-18H2,(H2,24,25);3-10H,11H2,1-2H3,(H2,22,23);3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,21,22);3-7,10H,8H2,1-2H3,(H2,21,22);5-7,9H,4,8H2,1-3H3,(H2,16,18)/t;;20-;17?,20-;19-;15-/m..0000/s1
InChIKeyJNSFYYSTWAQFBR-NQDCOLQHSA-N
XLogP17.76
TPSA432.57 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.31
LogP ≤ 517.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide (CID 158970202) is (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is CCn1ncc2ccc([C@]3(C)CC(=O)N(C)C(N)=N3)cc21.CN(C)CCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(C2CCCN(CCCc3ccccc3)C2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cccc(Cl)c3)c3sccc3c2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3scc(-c4ccc(C#N)s4)c3c2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCCCC1.
What is the InChIKey of (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is JNSFYYSTWAQFBR-NQDCOLQHSA-N. The full InChI is InChI=1S/C27H29N5O2.C23H28N4O.C20H18ClN3OS.C20H30N4O.C19H16N4OS2.C15H19N5O/c1-31(2)17-16-29-24(33)21-11-9-10-20(18-21)19-32-25(34)27(30-26(32)28,22-12-5-3-6-13-22)23-14-7-4-8-15-23;24-22-25-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21(28)27(22)18-10-17-26-15-8-3-9-16-26;1-20(11-17(25)24(2)19(22)23-20)14-8-13-6-7-26-18(13)16(10-14)12-4-3-5-15(21)9-12;1-20(14-18(25)23(2)19(21)22-20)17-11-7-13-24(15-17)12-6-10-16-8-4-3-5-9-16;1-19(8-17(24)23(2)18(21)22-19)11-3-5-15-13(7-11)14(10-25-15)16-6-4-12(9-20)26-16;1-4-20-12-7-11(6-5-10(12)9-17-20)15(2)8-13(21)19(3)14(16)18-15/h3-15,18H,16-17,19H2,1-2H3,(H2,28,30)(H,29,33);1-2,4-7,11-14H,3,8-10,15-18H2,(H2,24,25);3-10H,11H2,1-2H3,(H2,22,23);3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,21,22);3-7,10H,8H2,1-2H3,(H2,21,22);5-7,9H,4,8H2,1-3H3,(H2,16,18)/t;;20-;17?,20-;19-;15-/m..0000/s1.
What are the key properties of (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide?
(6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 2224.31 g/mol, XLogP of 17.76, 25 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[7-(3-chlorophenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-3-yl]thiophene-2-carbonitrile;(6S)-2-amino-3,6-dimethyl-6-[1-(3-phenylpropyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(3-piperidin-1-ylpropyl)imidazol-4-one;(6S)-2-amino-6-(1-ethylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 158970202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).