[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium

C135H150N40O21S9+4 — CID 167595863

IUPAC[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium
SMILESC[C@@H]1CCCC[C@@H]1Nc1cnc(C(N)=O)c(Cc2csnc2-c2coc3c(=O)cc(N4CCOCC4)oc23)c1.NC(=O)c1c(Nc2cnc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ncnc12.NC(=O)c1c(Nc2ncc(-c3coc4c(=O)cc(N5CCOCC5)sc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.NC(=O)c1c(Nc2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.[NH3+][C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)oc45)s3)n1)C(=O)NC2
InChIInChI=1S/C28H31N5O5S.2C27H29N9O4S2.C27H29N7O4S2.C26H28N10O4S2/c1-16-4-2-3-5-21(16)31-19-11-17(25(28(29)35)30-13-19)10-18-15-39-32-24(18)20-14-37-27-22(34)12-23(38-26(20)27)33-6-8-36-9-7-33;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(41-27)14-13-40-21-17(37)11-19(42-22(14)21)35-7-9-39-10-8-35;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(42-27)14-13-41-22-17(37)11-19(40-21(14)22)35-7-9-39-10-8-35;28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(40-20)15-13-39-24-18(35)10-21(38-23(15)24)34-5-7-37-8-6-34;27-14-3-1-2-4-15(14)32-26-34-23(19(22(28)38)24-30-12-31-36(24)26)33-17-10-29-25(42-17)13-11-41-21-16(37)9-18(40-20(13)21)35-5-7-39-8-6-35/h11-16,21,31H,2-10H2,1H3,(H2,29,35);2*5-6,11-13,15-16H,1-4,7-10,28H2,(H2,29,38)(H,31,34)(H,32,33);9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33);9-12,14-15,33H,1-8,27H2,(H2,28,38)(H,32,34)/p+4/t16-,21+;2*15-,16+;16-,17+;14-,15+/m11111/s1
InChIKeyJBDYTAREKCRAMF-NAUDVSRESA-R
MW2957.55 g/mol
LogP14.97
Rot. Bonds34

About [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium (PubChem CID 167595863) has the molecular formula C135H150N40O21S9+4 and a molecular weight of 2957.55 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium
PubChem CID167595863
Molecular FormulaC135H150N40O21S9+4
Molecular Weight2957.55 g/mol
Exact Mass2954.94
IUPAC Name[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium
SMILESC[C@@H]1CCCC[C@@H]1Nc1cnc(C(N)=O)c(Cc2csnc2-c2coc3c(=O)cc(N4CCOCC4)oc23)c1.NC(=O)c1c(Nc2cnc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ncnc12.NC(=O)c1c(Nc2ncc(-c3coc4c(=O)cc(N5CCOCC5)sc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.NC(=O)c1c(Nc2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.[NH3+][C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)oc45)s3)n1)C(=O)NC2
InChIInChI=1S/C28H31N5O5S.2C27H29N9O4S2.C27H29N7O4S2.C26H28N10O4S2/c1-16-4-2-3-5-21(16)31-19-11-17(25(28(29)35)30-13-19)10-18-15-39-32-24(18)20-14-37-27-22(34)12-23(38-26(20)27)33-6-8-36-9-7-33;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(41-27)14-13-40-21-17(37)11-19(42-22(14)21)35-7-9-39-10-8-35;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(42-27)14-13-41-22-17(37)11-19(40-21(14)22)35-7-9-39-10-8-35;28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(40-20)15-13-39-24-18(35)10-21(38-23(15)24)34-5-7-37-8-6-34;27-14-3-1-2-4-15(14)32-26-34-23(19(22(28)38)24-30-12-31-36(24)26)33-17-10-29-25(42-17)13-11-41-21-16(37)9-18(40-20(13)21)35-5-7-39-8-6-35/h11-16,21,31H,2-10H2,1H3,(H2,29,35);2*5-6,11-13,15-16H,1-4,7-10,28H2,(H2,29,38)(H,31,34)(H,32,33);9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33);9-12,14-15,33H,1-8,27H2,(H2,28,38)(H,32,34)/p+4/t16-,21+;2*15-,16+;16-,17+;14-,15+/m11111/s1
InChIKeyJBDYTAREKCRAMF-NAUDVSRESA-R
XLogP14.97
TPSA840.52 Ų
H-Bond Donors18
H-Bond Acceptors61
Rotatable Bonds34
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002957.55
LogP ≤ 514.97
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1061

Analyze [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium with MolForge

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tris(3a,7a-dihydro-1H-indole);3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;bis(1-benzothiophene);1,3-benzoxazole;5H-cyclopenta[b]pyridine;tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);tris(6H-cyclopenta[d]pyrimidine);bis(furo[2,3-b]pyridine);furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;imidazo[1,2-a]pyridine;tris(2H-indene);bis(1H-indole);indolizine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;bis(1H-pyrrolo[2,3-b]pyridine);2H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;pyrrolo[1,2-c]pyrimidine;bis(thieno[2,3-b]pyridine);thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 158539236
bis(5-cyclopenta-1,4-dien-1-yl-2-methyl-1,3-oxazole);1,2-dimethylimidazole;1,2-dimethylpyrrole;1,3-dimethylpyrrole;bis(5-(furan-3-yl)-2-methyl-1,3-oxazole);2-methylfuran;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;2-(2-methyl-1,3-oxazol-5-yl)-1,3,4-oxadiazole;bis(2-methyl-4-phenyl-1,3-oxazole);2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;bis(2-methyl-4-pyridin-2-yl-1,3-oxazole);2-methyl-4-pyridin-4-yl-1,3-oxazole;2-methylpyrimidine;4-methylpyrimidine;2-methyl-4-pyrimidin-4-yl-1,3-oxazole;2-methyl-5-(3H-pyrrol-5-yl)-1,3-oxazole;2-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 158883643
N-[4-(2-aminoethyl)-1,2,4-triazol-3-yl]-1-phenyl-4-pyridin-4-ylimidazole-2-carboxamide;1-benzyl-2-[[4-(furan-2-yl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylmethyl]-4H-imidazole-5-thione;1-benzyl-2-[[1-(4-methylphenyl)-4-thiophen-2-ylimidazol-2-yl]sulfanylmethyl]-4H-imidazole-5-thione;2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-5-pyridin-4-yl-1,3,4-oxadiazole;N-[4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]phenyl]decanamide
CID 159307771
1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;bis(1-benzothiophene);1,3-benzoxazole;5H-cyclopenta[b]pyridine;tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);bis(furo[2,3-b]pyridine);furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;imidazo[1,2-a]pyridine;tris(2H-indene);bis(1H-indole);tris(2H-indole);indolizine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;bis(1H-pyrrolo[2,3-b]pyridine);bis(2H-pyrrolo[2,3-b]pyridine);1H-pyrrolo[2,3-c]pyridine;pyrrolo[1,2-c]pyrimidine;bis(thieno[2,3-b]pyridine);thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159738182
1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;bis(1-benzothiophene);1,3-benzoxazole;5H-cyclopenta[b]pyridine;tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);bis(furo[2,3-b]pyridine);furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;imidazo[1,2-a]pyridine;tris(2H-indene);bis(1H-indole);tris(2H-indole);indolizine;methane;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;bis(1H-pyrrolo[2,3-b]pyridine);1H-pyrrolo[2,3-c]pyridine;pyrrolo[1,2-c]pyrimidine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159855858
1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;bis(1-benzothiophene);1,3-benzoxazole;bis(5H-cyclopenta[b]pyridine);tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);tris(6H-cyclopenta[d]pyrimidine);bis(furo[2,3-b]pyridine);bis(furo[3,2-b]pyridine);furo[2,3-c]pyridine;furo[3,2-c]pyridine;imidazo[1,2-a]pyridine;tris(2H-indene);bis(1H-indole);tris(2H-indole);indolizine;pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;bis(1H-pyrrolo[2,3-b]pyridine);tris(2H-pyrrolo[2,3-b]pyridine);bis(2H-pyrrolo[3,2-b]pyridine);1H-pyrrolo[2,3-c]pyridine;pyrrolo[1,2-c]pyrimidine;bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine);thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159877693
3,8a-dihydroindolizine;1H-benzimidazole;bis(1-benzofuran);bis(1-benzothiophene);1,3-benzoxazole;bis(5H-cyclopenta[b]pyridine);tris(6H-cyclopenta[b]pyridine);5H-cyclopenta[c]pyridine;tris(6H-cyclopenta[c]pyridine);bis(furo[2,3-b]pyridine);bis(furo[3,2-b]pyridine);furo[2,3-c]pyridine;furo[3,2-c]pyridine;imidazo[1,2-a]pyridine;tris(2H-indene);bis(1H-indole);tris(2H-indole);pyrazolo[1,5-a]pyridine;pyrrolo[1,2-a]pyrazine;pyrrolo[1,2-a]pyrimidine;pyrrolo[1,2-b]pyridazine;bis(1H-pyrrolo[2,3-b]pyridine);tris(2H-pyrrolo[2,3-b]pyridine);bis(2H-pyrrolo[3,2-b]pyridine);1H-pyrrolo[2,3-c]pyridine;pyrrolo[1,2-c]pyrimidine;[1,3]thiazolo[5,4-b]pyridine;bis(thieno[2,3-b]pyridine);bis(thieno[3,2-b]pyridine);thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 160004549

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium?
The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium (CID 167595863) is [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium.
What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium?
The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium is C[C@@H]1CCCC[C@@H]1Nc1cnc(C(N)=O)c(Cc2csnc2-c2coc3c(=O)cc(N4CCOCC4)oc23)c1.NC(=O)c1c(Nc2cnc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ncnc12.NC(=O)c1c(Nc2ncc(-c3coc4c(=O)cc(N5CCOCC5)sc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.NC(=O)c1c(Nc2ncc(-c3csc4c(=O)cc(N5CCOCC5)oc34)s2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2ccnc12.[NH3+][C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)oc45)s3)n1)C(=O)NC2.
What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium?
The InChIKey is JBDYTAREKCRAMF-NAUDVSRESA-R. The full InChI is InChI=1S/C28H31N5O5S.2C27H29N9O4S2.C27H29N7O4S2.C26H28N10O4S2/c1-16-4-2-3-5-21(16)31-19-11-17(25(28(29)35)30-13-19)10-18-15-39-32-24(18)20-14-37-27-22(34)12-23(38-26(20)27)33-6-8-36-9-7-33;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(41-27)14-13-40-21-17(37)11-19(42-22(14)21)35-7-9-39-10-8-35;28-15-3-1-2-4-16(15)32-26-33-24(20(23(29)38)25-30-5-6-36(25)26)34-27-31-12-18(42-27)14-13-41-22-17(37)11-19(40-21(14)22)35-7-9-39-10-8-35;28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(40-20)15-13-39-24-18(35)10-21(38-23(15)24)34-5-7-37-8-6-34;27-14-3-1-2-4-15(14)32-26-34-23(19(22(28)38)24-30-12-31-36(24)26)33-17-10-29-25(42-17)13-11-41-21-16(37)9-18(40-20(13)21)35-5-7-39-8-6-35/h11-16,21,31H,2-10H2,1H3,(H2,29,35);2*5-6,11-13,15-16H,1-4,7-10,28H2,(H2,29,38)(H,31,34)(H,32,33);9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33);9-12,14-15,33H,1-8,27H2,(H2,28,38)(H,32,34)/p+4/t16-,21+;2*15-,16+;16-,17+;14-,15+/m11111/s1.
What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium?
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium has a molecular weight of 2957.55 g/mol, XLogP of 14.97, 34 rotatable bonds, 18 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-2-yl]amino]imidazo[1,2-c]pyrimidin-5-yl]amino]cyclohexyl]azanium;5-[[(1S,2R)-2-methylcyclohexyl]amino]-3-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-thiazol-4-yl]methyl]pyridine-2-carboxamide;[(1R,2S)-2-[[4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 167595863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).