4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride
C129H167F4N39O2 — CID 159935572
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride
SMILESC=Cc1[nH]nc(NCCN(C)C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.Cc1[nH]ncc1-c1nc2c(c3c1CCCC3)C1C(N(C)CCO)=NNC1C=C2.Cc1[nH]ncc1C1Nc2ccc3[nH]nc(-c4cc(C(F)(F)F)nn4C)c3c2C2=C1CCCC2.F.[H]/N=C(/c1cc(/N=C(\C2=CCCCC2)C(/C=N/[H])=C(C)N)ccc1N)N1CCN(C)CC1.[H]/N=C/C(=C(C)N)C1NC2=C(C(C)=C1CCC)C1C(N)=NNC1C=C2.[H]/N=C/C(=C(C)N)c1nc2c(c3c1CCCC3)C1C(N3CCOCC3)=NNC1C=C2
InChIInChI=1S/C23H22F3N7.C23H33N7.C22H31N7.C22H28N6O.C21H26N6O.C18H26N6.FH/c1-11-14(10-27-29-11)21-13-6-4-3-5-12(13)19-15(28-21)7-8-16-20(19)22(31-30-16)17-9-18(23(24,25)26)32-33(17)2;1-16(25)20(15-24)22(17-6-4-3-5-7-17)28-18-8-9-21(26)19(14-18)23(27)30-12-10-29(2)11-13-30;1-6-8-9-16-12-20(17-14-25-26-15(17)3)24-13-18(16)21-19(7-2)27-28-22(21)23-10-11-29(4)5;1-13(24)16(12-23)21-15-5-3-2-4-14(15)19-17(25-21)6-7-18-20(19)22(27-26-18)28-8-10-29-11-9-28;1-12-15(11-22-24-12)20-14-6-4-3-5-13(14)18-16(23-20)7-8-17-19(18)21(26-25-17)27(2)9-10-28;1-4-5-11-9(2)15-13(22-17(11)12(8-19)10(3)20)6-7-14-16(15)18(21)24-23-14;/h7-10,21,28H,3-6H2,1-2H3,(H,27,29)(H,30,31);6,8-9,14-15,24,27H,3-5,7,10-13,25-26H2,1-2H3;7,12-14H,2,6,8-11H2,1,3-5H3,(H,25,26)(H2,23,27,28);6-7,12,18,20,23,26H,2-5,8-11,24H2,1H3;7-8,11,17,19,25,28H,3-6,9-10H2,1-2H3,(H,22,24);6-8,14,16-17,19,22-23H,4-5,20H2,1-3H3,(H2,21,24);1H/b;20-16?,24-15+,27-23-,28-22+;;16-13?,23-12+;;12-10?,19-8+;
InChIKeyRFVYCKUSPPXSHV-LUZQUBMHSA-N
MW2372.02 g/mol
LogP18.73
Rot. Bonds26
About 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride
4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride (PubChem CID 159935572) has the molecular formula C129H167F4N39O2 and a molecular weight of 2372.02 g/mol. Its IUPAC name is 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride.
Molecular Properties
| Compound Name | 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride |
|---|---|
| PubChem CID | 159935572 |
| Molecular Formula | C129H167F4N39O2 |
| Molecular Weight | 2372.02 g/mol |
| Exact Mass | 2370.41 |
| IUPAC Name | 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride |
| SMILES | C=Cc1[nH]nc(NCCN(C)C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.Cc1[nH]ncc1-c1nc2c(c3c1CCCC3)C1C(N(C)CCO)=NNC1C=C2.Cc1[nH]ncc1C1Nc2ccc3[nH]nc(-c4cc(C(F)(F)F)nn4C)c3c2C2=C1CCCC2.F.[H]/N=C(/c1cc(/N=C(\C2=CCCCC2)C(/C=N/[H])=C(C)N)ccc1N)N1CCN(C)CC1.[H]/N=C/C(=C(C)N)C1NC2=C(C(C)=C1CCC)C1C(N)=NNC1C=C2.[H]/N=C/C(=C(C)N)c1nc2c(c3c1CCCC3)C1C(N3CCOCC3)=NNC1C=C2 |
| InChI | InChI=1S/C23H22F3N7.C23H33N7.C22H31N7.C22H28N6O.C21H26N6O.C18H26N6.FH/c1-11-14(10-27-29-11)21-13-6-4-3-5-12(13)19-15(28-21)7-8-16-20(19)22(31-30-16)17-9-18(23(24,25)26)32-33(17)2;1-16(25)20(15-24)22(17-6-4-3-5-7-17)28-18-8-9-21(26)19(14-18)23(27)30-12-10-29(2)11-13-30;1-6-8-9-16-12-20(17-14-25-26-15(17)3)24-13-18(16)21-19(7-2)27-28-22(21)23-10-11-29(4)5;1-13(24)16(12-23)21-15-5-3-2-4-14(15)19-17(25-21)6-7-18-20(19)22(27-26-18)28-8-10-29-11-9-28;1-12-15(11-22-24-12)20-14-6-4-3-5-13(14)18-16(23-20)7-8-17-19(18)21(26-25-17)27(2)9-10-28;1-4-5-11-9(2)15-13(22-17(11)12(8-19)10(3)20)6-7-14-16(15)18(21)24-23-14;/h7-10,21,28H,3-6H2,1-2H3,(H,27,29)(H,30,31);6,8-9,14-15,24,27H,3-5,7,10-13,25-26H2,1-2H3;7,12-14H,2,6,8-11H2,1,3-5H3,(H,25,26)(H2,23,27,28);6-7,12,18,20,23,26H,2-5,8-11,24H2,1H3;7-8,11,17,19,25,28H,3-6,9-10H2,1-2H3,(H,22,24);6-8,14,16-17,19,22-23H,4-5,20H2,1-3H3,(H2,21,24);1H/b;20-16?,24-15+,27-23-,28-22+;;16-13?,23-12+;;12-10?,19-8+; |
| InChIKey | RFVYCKUSPPXSHV-LUZQUBMHSA-N |
| XLogP | 18.73 |
| TPSA | 592.67 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 174 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2372.02 |
| LogP ≤ 5 | 18.73 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 35 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride?
The IUPAC name of 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride (CID 159935572) is 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride.
What is the SMILES notation for 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride?
The canonical SMILES for 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride is C=Cc1[nH]nc(NCCN(C)C)c1-c1cnc(-c2cn[nH]c2C)cc1CCCC.Cc1[nH]ncc1-c1nc2c(c3c1CCCC3)C1C(N(C)CCO)=NNC1C=C2.Cc1[nH]ncc1C1Nc2ccc3[nH]nc(-c4cc(C(F)(F)F)nn4C)c3c2C2=C1CCCC2.F.[H]/N=C(/c1cc(/N=C(\C2=CCCCC2)C(/C=N/[H])=C(C)N)ccc1N)N1CCN(C)CC1.[H]/N=C/C(=C(C)N)C1NC2=C(C(C)=C1CCC)C1C(N)=NNC1C=C2.[H]/N=C/C(=C(C)N)c1nc2c(c3c1CCCC3)C1C(N3CCOCC3)=NNC1C=C2.
What is the InChIKey of 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride?
The InChIKey is RFVYCKUSPPXSHV-LUZQUBMHSA-N. The full InChI is InChI=1S/C23H22F3N7.C23H33N7.C22H31N7.C22H28N6O.C21H26N6O.C18H26N6.FH/c1-11-14(10-27-29-11)21-13-6-4-3-5-12(13)19-15(28-21)7-8-16-20(19)22(31-30-16)17-9-18(23(24,25)26)32-33(17)2;1-16(25)20(15-24)22(17-6-4-3-5-7-17)28-18-8-9-21(26)19(14-18)23(27)30-12-10-29(2)11-13-30;1-6-8-9-16-12-20(17-14-25-26-15(17)3)24-13-18(16)21-19(7-2)27-28-22(21)23-10-11-29(4)5;1-13(24)16(12-23)21-15-5-3-2-4-14(15)19-17(25-21)6-7-18-20(19)22(27-26-18)28-8-10-29-11-9-28;1-12-15(11-22-24-12)20-14-6-4-3-5-13(14)18-16(23-20)7-8-17-19(18)21(26-25-17)27(2)9-10-28;1-4-5-11-9(2)15-13(22-17(11)12(8-19)10(3)20)6-7-14-16(15)18(21)24-23-14;/h7-10,21,28H,3-6H2,1-2H3,(H,27,29)(H,30,31);6,8-9,14-15,24,27H,3-5,7,10-13,25-26H2,1-2H3;7,12-14H,2,6,8-11H2,1,3-5H3,(H,25,26)(H2,23,27,28);6-7,12,18,20,23,26H,2-5,8-11,24H2,1H3;7-8,11,17,19,25,28H,3-6,9-10H2,1-2H3,(H,22,24);6-8,14,16-17,19,22-23H,4-5,20H2,1-3H3,(H2,21,24);1H/b;20-16?,24-15+,27-23-,28-22+;;16-13?,23-12+;;12-10?,19-8+;.
What are the key properties of 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride?
4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride has a molecular weight of 2372.02 g/mol, XLogP of 18.73, 26 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-1-(cyclohexen-1-yl)-2-methanimidoylbut-2-enylidene]amino]-2-(4-methylpiperazine-1-carboximidoyl)aniline;7-(3-amino-1-iminobut-2-en-2-yl)-9-methyl-8-propyl-3a,6,7,9b-tetrahydro-3H-pyrazolo[4,3-f]quinolin-1-amine;N-[4-[4-butyl-6-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-5-ethenyl-1H-pyrazol-3-yl]-N',N'-dimethylethane-1,2-diamine;4-imino-3-(1-morpholin-4-yl-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)but-2-en-2-amine;2-[methyl-[7-(5-methyl-1H-pyrazol-4-yl)-3a,8,9,10,11,11c-hexahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]amino]ethanol;7-(5-methyl-1H-pyrazol-4-yl)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6,7,8,9,10,11-hexahydro-3H-pyrazolo[4,3-a]phenanthridine;hydrofluoride is sourced from PubChem (CID 159935572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159935572 — identifiers, structure, computed properties (public domain)
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