[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C122H133ClF18N34O3S — CID 165109678

IUPAC[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C(C)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnn2c1.C[C@@H](Nc1cc(Cl)nc2nc(C(=O)N3CCOCC3)cn12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCCCC3)sc2n1
InChIInChI=1S/C22H26F3N7.C22H25F3N6.C22H23F3N4S.C20H20ClF3N6O2.C20H23F3N6.C16H16F3N5O/c1-14(2)30-4-6-31(7-5-30)19-11-20-21(27-13-28-32(20)12-19)29-15(3)16-8-17(22(23,24)25)10-18(26)9-16;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25;1-12(15-8-16(22(23,24)25)10-17(26)9-15)27-20-18-11-19(14-6-4-3-5-7-14)30-21(18)29-13(2)28-20;1-11(12-6-13(20(22,23)24)8-14(25)7-12)26-17-9-16(21)28-19-27-15(10-30(17)19)18(31)29-2-4-32-5-3-29;1-13(14-7-15(20(21,22)23)9-16(24)8-14)27-19-18-10-17(11-29(18)26-12-25-19)28-5-3-2-4-6-28;1-9(10-3-11(16(17,18)19)5-12(20)4-10)23-15-14-6-13(25-2)7-24(14)22-8-21-15/h8-13,15H,1,4-7,26H2,2-3H3,(H,27,28,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28);6,8-12H,3-5,7,26H2,1-2H3,(H,27,28,29);6-11,26H,2-5,25H2,1H3;7-13H,2-6,24H2,1H3,(H,25,26,27);3-9H,20H2,1-2H3,(H,21,22,23)/t15-;16-;12-;11-;13-;9-/m111111/s1
InChIKeyZSXIDJXKGTYEJY-WNFOMBKWSA-N
MW2533.12 g/mol
LogP27.10
Rot. Bonds26

About [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 165109678) has the molecular formula C122H133ClF18N34O3S and a molecular weight of 2533.12 g/mol. Its IUPAC name is [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID165109678
Molecular FormulaC122H133ClF18N34O3S
Molecular Weight2533.12 g/mol
Exact Mass2531.04
IUPAC Name[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC=C(C)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnn2c1.C[C@@H](Nc1cc(Cl)nc2nc(C(=O)N3CCOCC3)cn12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCCCC3)sc2n1
InChIInChI=1S/C22H26F3N7.C22H25F3N6.C22H23F3N4S.C20H20ClF3N6O2.C20H23F3N6.C16H16F3N5O/c1-14(2)30-4-6-31(7-5-30)19-11-20-21(27-13-28-32(20)12-19)29-15(3)16-8-17(22(23,24)25)10-18(26)9-16;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25;1-12(15-8-16(22(23,24)25)10-17(26)9-15)27-20-18-11-19(14-6-4-3-5-7-14)30-21(18)29-13(2)28-20;1-11(12-6-13(20(22,23)24)8-14(25)7-12)26-17-9-16(21)28-19-27-15(10-30(17)19)18(31)29-2-4-32-5-3-29;1-13(14-7-15(20(21,22)23)9-16(24)8-14)27-19-18-10-17(11-29(18)26-12-25-19)28-5-3-2-4-6-28;1-9(10-3-11(16(17,18)19)5-12(20)4-10)23-15-14-6-13(25-2)7-24(14)22-8-21-15/h8-13,15H,1,4-7,26H2,2-3H3,(H,27,28,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28);6,8-12H,3-5,7,26H2,1-2H3,(H,27,28,29);6-11,26H,2-5,25H2,1H3;7-13H,2-6,24H2,1H3,(H,25,26,27);3-9H,20H2,1-2H3,(H,21,22,23)/t15-;16-;12-;11-;13-;9-/m111111/s1
InChIKeyZSXIDJXKGTYEJY-WNFOMBKWSA-N
XLogP27.10
TPSA433.98 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002533.12
LogP ≤ 527.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

[8-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-chloroimidazo[1,2-a]pyrazin-2-yl]-morpholin-4-ylmethanone;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclopentylmethyl)pyrrolo[3,4-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 165084232
4-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]-7-methoxyquinoline;N-[[6-(3,4-difluorophenyl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;4-[[8-fluoro-6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]-7-methoxyquinoline;3-[(7-methoxyquinolin-4-yl)oxymethyl]-N-[2-(methylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-thiazole
CID 157769935
4-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]-7-methoxyquinoline;N-[[6-(3,4-difluorophenyl)-8-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-7-methoxy-1,5-naphthyridin-4-amine;4-[[8-fluoro-6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methoxy]-7-methoxyquinoline;methane;3-[(7-methoxyquinolin-4-yl)oxymethyl]-N-[2-(methylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;4-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-thiazole
CID 161185892

Frequently Asked Questions

What is the IUPAC name of [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 165109678) is [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)ncnn3c2)CC1.C=C(C)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)(F)F)c4)ncnn3c2)CC1.COc1cc2c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)ncnn2c1.C[C@@H](Nc1cc(Cl)nc2nc(C(=O)N3CCOCC3)cn12)c1cc(N)cc(C(F)(F)F)c1.C[C@@H](Nc1ncnn2cc(N3CCCCC3)cc12)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3=CCCCC3)sc2n1.
What is the InChIKey of [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is ZSXIDJXKGTYEJY-WNFOMBKWSA-N. The full InChI is InChI=1S/C22H26F3N7.C22H25F3N6.C22H23F3N4S.C20H20ClF3N6O2.C20H23F3N6.C16H16F3N5O/c1-14(2)30-4-6-31(7-5-30)19-11-20-21(27-13-28-32(20)12-19)29-15(3)16-8-17(22(23,24)25)10-18(26)9-16;1-15(2)29-7-9-30(10-8-29)19-12-20-21(26-14-27-31(20)13-19)28-16(3)17-5-4-6-18(11-17)22(23,24)25;1-12(15-8-16(22(23,24)25)10-17(26)9-15)27-20-18-11-19(14-6-4-3-5-7-14)30-21(18)29-13(2)28-20;1-11(12-6-13(20(22,23)24)8-14(25)7-12)26-17-9-16(21)28-19-27-15(10-30(17)19)18(31)29-2-4-32-5-3-29;1-13(14-7-15(20(21,22)23)9-16(24)8-14)27-19-18-10-17(11-29(18)26-12-25-19)28-5-3-2-4-6-28;1-9(10-3-11(16(17,18)19)5-12(20)4-10)23-15-14-6-13(25-2)7-24(14)22-8-21-15/h8-13,15H,1,4-7,26H2,2-3H3,(H,27,28,29);4-6,11-14,16H,1,7-10H2,2-3H3,(H,26,27,28);6,8-12H,3-5,7,26H2,1-2H3,(H,27,28,29);6-11,26H,2-5,25H2,1H3;7-13H,2-6,24H2,1H3,(H,25,26,27);3-9H,20H2,1-2H3,(H,21,22,23)/t15-;16-;12-;11-;13-;9-/m111111/s1.
What are the key properties of [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
[5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 2533.12 g/mol, XLogP of 27.10, 26 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-chloroimidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-ylmethanone;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(cyclohexen-1-yl)-2-methylthieno[2,3-d]pyrimidin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-methoxypyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-piperidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-prop-1-en-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;6-(4-prop-1-en-2-ylpiperazin-1-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 165109678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).