(6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
C104H97Cl3F3N23O7S — CID 158868579
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
SMILESCN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(Cc4ccccc4)nc3c2)N=C1N.COc1cccc(C(=O)NCc2ccc(Cl)cc2-c2cccc(C3(C)N=C(N)N(C)C3=O)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)cccc1F
InChIInChI=1S/C26H25ClN4O3.C22H17F2N3O.C20H21N5O.C19H17ClFN5OS.C17H17ClN6O/c1-26(24(33)31(2)25(28)30-26)19-8-4-6-16(12-19)22-14-20(27)11-10-18(22)15-29-23(32)17-7-5-9-21(13-17)34-3;23-18-12-7-13-19(24)17(18)14-27-20(28)22(26-21(27)25,15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);1-13H,14H2,(H2,25,26);3-10,13H,11-12H2,1-2H3,(H2,21,22);3-10,16H,1-2H3,(H2,22,24);4-7H,8H2,1-3H3,(H2,20,21)/t;;20-;16?,19-;17-/m..010/s1
InChIKeyJBOCMBLPYFFKSN-IPXIJHKDSA-N
MW1976.49 g/mol
LogP15.64
Rot. Bonds18
About (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile
(6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile (PubChem CID 158868579) has the molecular formula C104H97Cl3F3N23O7S and a molecular weight of 1976.49 g/mol. Its IUPAC name is (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile.
Molecular Properties
| Compound Name | (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile |
|---|---|
| PubChem CID | 158868579 |
| Molecular Formula | C104H97Cl3F3N23O7S |
| Molecular Weight | 1976.49 g/mol |
| Exact Mass | 1973.67 |
| IUPAC Name | (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile |
| SMILES | CN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(Cc4ccccc4)nc3c2)N=C1N.COc1cccc(C(=O)NCc2ccc(Cl)cc2-c2cccc(C3(C)N=C(N)N(C)C3=O)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)cccc1F |
| InChI | InChI=1S/C26H25ClN4O3.C22H17F2N3O.C20H21N5O.C19H17ClFN5OS.C17H17ClN6O/c1-26(24(33)31(2)25(28)30-26)19-8-4-6-16(12-19)22-14-20(27)11-10-18(22)15-29-23(32)17-7-5-9-21(13-17)34-3;23-18-12-7-13-19(24)17(18)14-27-20(28)22(26-21(27)25,15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);1-13H,14H2,(H2,25,26);3-10,13H,11-12H2,1-2H3,(H2,21,22);3-10,16H,1-2H3,(H2,22,24);4-7H,8H2,1-3H3,(H2,20,21)/t;;20-;16?,19-;17-/m..010/s1 |
| InChIKey | JBOCMBLPYFFKSN-IPXIJHKDSA-N |
| XLogP | 15.64 |
| TPSA | 409.03 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1976.49 |
| LogP ≤ 5 | 15.64 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Frequently Asked Questions
What is the IUPAC name of (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The IUPAC name of (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile (CID 158868579) is (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile.
What is the SMILES notation for (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The canonical SMILES for (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile is CN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(Cl)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(Cl)cc(C#N)c3)nn2C)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3cn(Cc4ccccc4)nc3c2)N=C1N.COc1cccc(C(=O)NCc2ccc(Cl)cc2-c2cccc(C3(C)N=C(N)N(C)C3=O)c2)c1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1c(F)cccc1F.
What is the InChIKey of (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
The InChIKey is JBOCMBLPYFFKSN-IPXIJHKDSA-N. The full InChI is InChI=1S/C26H25ClN4O3.C22H17F2N3O.C20H21N5O.C19H17ClFN5OS.C17H17ClN6O/c1-26(24(33)31(2)25(28)30-26)19-8-4-6-16(12-19)22-14-20(27)11-10-18(22)15-29-23(32)17-7-5-9-21(13-17)34-3;23-18-12-7-13-19(24)17(18)14-27-20(28)22(26-21(27)25,15-8-3-1-4-9-15)16-10-5-2-6-11-16;1-20(11-18(26)24(2)19(21)22-20)16-9-8-15-13-25(23-17(15)10-16)12-14-6-4-3-5-7-14;1-19(15-9-12(10-28-15)11-4-5-14(21)13(20)8-11)16(26-7-3-6-23-26)17(27)25(2)18(22)24-19;1-17(8-15(25)23(2)16(20)21-17)14-7-13(22-24(14)3)11-4-10(9-19)5-12(18)6-11/h4-14H,15H2,1-3H3,(H2,28,30)(H,29,32);1-13H,14H2,(H2,25,26);3-10,13H,11-12H2,1-2H3,(H2,21,22);3-10,16H,1-2H3,(H2,22,24);4-7H,8H2,1-3H3,(H2,20,21)/t;;20-;16?,19-;17-/m..010/s1.
What are the key properties of (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile?
(6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile has a molecular weight of 1976.49 g/mol, XLogP of 15.64, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(2-benzylindazol-6-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(3-chloro-4-fluorophenyl)thiophen-2-yl]-3,6-dimethyl-5-pyrazol-1-yl-5H-pyrimidin-4-one;2-amino-3-[(2,6-difluorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-3-methoxybenzamide;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 158868579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158868579 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.