[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine

C199H199F3N52O14S9 — CID 158680834

IUPAC[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1Nc1ncc(/C=C/c2ccc3nc(N)sc3c2)cn1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(CCCN5CCCC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)c(N)c4)nc3)cc2s1.O=C(Nc1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(c1ccc(Nc2ncc(/C=C/c3cccc4[nH]ccc34)cn2)cn1)N1CCN(CCO)CC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(C=Cc3ccc(-c4cn[nH]c4)cc3)cn2)cc1)N1CCNCC1
InChIInChI=1S/C26H27N7O2.C26H28N6S.C25H18F3N5O.C25H27N7O2S2.C25H25N7O2S.C25H26N6O3S2.C24H24N6O2S.C23H24N8O2S2/c34-15-14-32-10-12-33(13-11-32)25(35)24-7-6-21(18-28-24)31-26-29-16-19(17-30-26)4-5-20-2-1-3-23-22(20)8-9-27-23;27-25-31-23-12-9-20(16-24(23)33-25)5-6-21-17-28-26(29-18-21)30-22-10-7-19(8-11-22)4-3-15-32-13-1-2-14-32;26-25(27,28)20-6-2-5-19(13-20)23(34)32-21-7-1-4-17(12-21)9-10-18-14-30-24(31-15-18)33-22-8-3-11-29-16-22;1-17-13-20(36(33,34)32-11-2-9-27-10-12-32)6-8-21(17)31-25-28-15-19(16-29-25)4-3-18-5-7-22-23(14-18)35-24(26)30-22;33-35(34,32-13-11-26-12-14-32)24-9-7-23(8-10-24)31-25-27-15-20(16-28-25)2-1-19-3-5-21(6-4-19)22-17-29-30-18-22;26-24-30-22-8-3-17(13-23(22)35-24)1-2-19-14-27-25(28-15-19)29-20-4-6-21(7-5-20)36(33,34)31-11-9-18(16-32)10-12-31;31-33(32,22-9-11-25-12-10-22)21-6-4-20(5-7-21)29-24-26-14-18(15-27-24)2-1-17-3-8-23-19(13-17)16-28-30-23;24-18-12-17(4-6-21(18)35(32,33)31-9-7-26-8-10-31)29-23-27-13-16(14-28-23)2-1-15-3-5-19-20(11-15)34-22(25)30-19/h1-9,16-18,27,34H,10-15H2,(H,29,30,31);5-12,16-18H,1-4,13-15H2,(H2,27,31)(H,28,29,30);1-16H,(H,32,34)(H,30,31,33);3-8,13-16,27H,2,9-12H2,1H3,(H2,26,30)(H,28,29,31);1-10,15-18,26H,11-14H2,(H,29,30)(H,27,28,31);1-8,13-15,18,32H,9-12,16H2,(H2,26,30)(H,27,28,29);1-8,13-16,22,25H,9-12H2,(H,28,30)(H,26,27,29);1-6,11-14,26H,7-10,24H2,(H2,25,30)(H,27,28,29)/b5-4+;6-5+;10-9+;4-3+;;3*2-1+
InChIKeyIFCJZOUQVLZESF-JDCWPWIDSA-N
MW3888.73 g/mol
LogP32.46
Rot. Bonds53

About [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine

[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine (PubChem CID 158680834) has the molecular formula C199H199F3N52O14S9 and a molecular weight of 3888.73 g/mol. Its IUPAC name is [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine
PubChem CID158680834
Molecular FormulaC199H199F3N52O14S9
Molecular Weight3888.73 g/mol
Exact Mass3885.39
IUPAC Name[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine
SMILESCc1cc(S(=O)(=O)N2CCCNCC2)ccc1Nc1ncc(/C=C/c2ccc3nc(N)sc3c2)cn1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(CCCN5CCCC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)c(N)c4)nc3)cc2s1.O=C(Nc1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(c1ccc(Nc2ncc(/C=C/c3cccc4[nH]ccc34)cn2)cn1)N1CCN(CCO)CC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(C=Cc3ccc(-c4cn[nH]c4)cc3)cn2)cc1)N1CCNCC1
InChIInChI=1S/C26H27N7O2.C26H28N6S.C25H18F3N5O.C25H27N7O2S2.C25H25N7O2S.C25H26N6O3S2.C24H24N6O2S.C23H24N8O2S2/c34-15-14-32-10-12-33(13-11-32)25(35)24-7-6-21(18-28-24)31-26-29-16-19(17-30-26)4-5-20-2-1-3-23-22(20)8-9-27-23;27-25-31-23-12-9-20(16-24(23)33-25)5-6-21-17-28-26(29-18-21)30-22-10-7-19(8-11-22)4-3-15-32-13-1-2-14-32;26-25(27,28)20-6-2-5-19(13-20)23(34)32-21-7-1-4-17(12-21)9-10-18-14-30-24(31-15-18)33-22-8-3-11-29-16-22;1-17-13-20(36(33,34)32-11-2-9-27-10-12-32)6-8-21(17)31-25-28-15-19(16-29-25)4-3-18-5-7-22-23(14-18)35-24(26)30-22;33-35(34,32-13-11-26-12-14-32)24-9-7-23(8-10-24)31-25-27-15-20(16-28-25)2-1-19-3-5-21(6-4-19)22-17-29-30-18-22;26-24-30-22-8-3-17(13-23(22)35-24)1-2-19-14-27-25(28-15-19)29-20-4-6-21(7-5-20)36(33,34)31-11-9-18(16-32)10-12-31;31-33(32,22-9-11-25-12-10-22)21-6-4-20(5-7-21)29-24-26-14-18(15-27-24)2-1-17-3-8-23-19(13-17)16-28-30-23;24-18-12-17(4-6-21(18)35(32,33)31-9-7-26-8-10-31)29-23-27-13-16(14-28-23)2-1-15-3-5-19-20(11-15)34-22(25)30-19/h1-9,16-18,27,34H,10-15H2,(H,29,30,31);5-12,16-18H,1-4,13-15H2,(H2,27,31)(H,28,29,30);1-16H,(H,32,34)(H,30,31,33);3-8,13-16,27H,2,9-12H2,1H3,(H2,26,30)(H,28,29,31);1-10,15-18,26H,11-14H2,(H,29,30)(H,27,28,31);1-8,13-15,18,32H,9-12,16H2,(H2,26,30)(H,27,28,29);1-8,13-16,22,25H,9-12H2,(H,28,30)(H,26,27,29);1-6,11-14,26H,7-10,24H2,(H2,25,30)(H,27,28,29)/b5-4+;6-5+;10-9+;4-3+;;3*2-1+
InChIKeyIFCJZOUQVLZESF-JDCWPWIDSA-N
XLogP32.46
TPSA911.20 Ų
H-Bond Donors23
H-Bond Acceptors61
Rotatable Bonds53
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003888.73
LogP ≤ 532.46
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

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

Analyze [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine (CID 158680834) is [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine is Cc1cc(S(=O)(=O)N2CCCNCC2)ccc1Nc1ncc(/C=C/c2ccc3nc(N)sc3c2)cn1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(CCCN5CCCC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCC(CO)CC5)cc4)nc3)cc2s1.Nc1nc2ccc(/C=C/c3cnc(Nc4ccc(S(=O)(=O)N5CCNCC5)c(N)c4)nc3)cc2s1.O=C(Nc1cccc(/C=C/c2cnc(Nc3cccnc3)nc2)c1)c1cccc(C(F)(F)F)c1.O=C(c1ccc(Nc2ncc(/C=C/c3cccc4[nH]ccc34)cn2)cn1)N1CCN(CCO)CC1.O=S(=O)(c1ccc(Nc2ncc(/C=C/c3ccc4[nH]ncc4c3)cn2)cc1)C1CCNCC1.O=S(=O)(c1ccc(Nc2ncc(C=Cc3ccc(-c4cn[nH]c4)cc3)cn2)cc1)N1CCNCC1.
What is the InChIKey of [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine?
The InChIKey is IFCJZOUQVLZESF-JDCWPWIDSA-N. The full InChI is InChI=1S/C26H27N7O2.C26H28N6S.C25H18F3N5O.C25H27N7O2S2.C25H25N7O2S.C25H26N6O3S2.C24H24N6O2S.C23H24N8O2S2/c34-15-14-32-10-12-33(13-11-32)25(35)24-7-6-21(18-28-24)31-26-29-16-19(17-30-26)4-5-20-2-1-3-23-22(20)8-9-27-23;27-25-31-23-12-9-20(16-24(23)33-25)5-6-21-17-28-26(29-18-21)30-22-10-7-19(8-11-22)4-3-15-32-13-1-2-14-32;26-25(27,28)20-6-2-5-19(13-20)23(34)32-21-7-1-4-17(12-21)9-10-18-14-30-24(31-15-18)33-22-8-3-11-29-16-22;1-17-13-20(36(33,34)32-11-2-9-27-10-12-32)6-8-21(17)31-25-28-15-19(16-29-25)4-3-18-5-7-22-23(14-18)35-24(26)30-22;33-35(34,32-13-11-26-12-14-32)24-9-7-23(8-10-24)31-25-27-15-20(16-28-25)2-1-19-3-5-21(6-4-19)22-17-29-30-18-22;26-24-30-22-8-3-17(13-23(22)35-24)1-2-19-14-27-25(28-15-19)29-20-4-6-21(7-5-20)36(33,34)31-11-9-18(16-32)10-12-31;31-33(32,22-9-11-25-12-10-22)21-6-4-20(5-7-21)29-24-26-14-18(15-27-24)2-1-17-3-8-23-19(13-17)16-28-30-23;24-18-12-17(4-6-21(18)35(32,33)31-9-7-26-8-10-31)29-23-27-13-16(14-28-23)2-1-15-3-5-19-20(11-15)34-22(25)30-19/h1-9,16-18,27,34H,10-15H2,(H,29,30,31);5-12,16-18H,1-4,13-15H2,(H2,27,31)(H,28,29,30);1-16H,(H,32,34)(H,30,31,33);3-8,13-16,27H,2,9-12H2,1H3,(H2,26,30)(H,28,29,31);1-10,15-18,26H,11-14H2,(H,29,30)(H,27,28,31);1-8,13-15,18,32H,9-12,16H2,(H2,26,30)(H,27,28,29);1-8,13-16,22,25H,9-12H2,(H,28,30)(H,26,27,29);1-6,11-14,26H,7-10,24H2,(H2,25,30)(H,27,28,29)/b5-4+;6-5+;10-9+;4-3+;;3*2-1+.
What are the key properties of [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine?
[1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine has a molecular weight of 3888.73 g/mol, XLogP of 32.46, 53 rotatable bonds, 23 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol;1-N-[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]pyrimidin-2-yl]-4-piperazin-1-ylsulfonylbenzene-1,3-diamine;6-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-2-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;[4-(2-hydroxyethyl)piperazin-1-yl]-[5-[[5-[(E)-2-(1H-indol-4-yl)ethenyl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone;5-[(E)-2-(1H-indazol-5-yl)ethenyl]-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidin-2-amine;N-(4-piperazin-1-ylsulfonylphenyl)-5-[2-[4-(1H-pyrazol-4-yl)phenyl]ethenyl]pyrimidin-2-amine;N-[3-[(E)-2-[2-(pyridin-3-ylamino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide;6-[(E)-2-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 158680834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).