[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one

C214H211Cl8N55O12S9 — CID 158890065

IUPAC[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)CCC3CCN(C)CC3)c2)ncc1Cl.CC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.CN1CCC(CC(=O)c2cccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)c2)CC1.NC1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(Nc4nc5ccccc5s4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Nc3ccnc(Nc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cl)c(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1.O=C(c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1)N1CCCCC1
InChIInChI=1S/C28H34ClN5O3S.2C25H25ClN6OS.C24H24ClN7OS.C24H23ClN6OS.C24H25N7OS.C23H22ClN7OS.C23H21ClN6OS.C18H12ClN5O2S/c1-19(2)38(36,37)26-10-5-4-9-24(26)32-27-23(29)18-30-28(33-27)31-22-8-6-7-21(17-22)25(35)12-11-20-13-15-34(3)16-14-20;26-19-4-2-17(22(33)6-1-16-7-10-27-11-8-16)13-21(19)31-25-28-12-9-24(32-25)30-18-3-5-20-23(14-18)34-15-29-20;1-32-9-7-16(8-10-32)11-22(33)17-3-2-4-18(12-17)30-25-27-14-20(26)24(31-25)29-19-5-6-21-23(13-19)34-15-28-21;25-19-13-27-24(31-22(19)29-18-5-6-20-21(11-18)34-14-28-20)30-17-3-1-16(2-4-17)23(33)32-9-7-15(12-26)8-10-32;1-15-8-10-31(11-9-15)23(32)16-2-4-17(5-3-16)29-24-26-13-19(25)22(30-24)28-18-6-7-20-21(12-18)33-14-27-20;25-14-16-7-10-31(11-8-16)23(32)17-2-1-3-18(12-17)28-22-6-9-26-24(30-22)29-19-4-5-20-21(13-19)33-15-27-20;24-17-13-26-22(29-20(17)30-23-28-18-6-1-2-7-19(18)33-23)27-16-5-3-4-14(12-16)21(32)31-10-8-15(25)9-11-31;24-18-13-25-23(29-21(18)27-17-8-9-19-20(12-17)32-14-26-19)28-16-6-4-15(5-7-16)22(31)30-10-2-1-3-11-30;19-13-8-20-18(23-11-3-1-10(2-4-11)17(25)26)24-16(13)22-12-5-6-14-15(7-12)27-9-21-14/h4-10,17-20H,11-16H2,1-3H3,(H2,30,31,32,33);2-5,9,12-16,27H,1,6-8,10-11H2,(H2,28,30,31,32);2-6,12-16H,7-11H2,1H3,(H2,27,29,30,31);1-6,11,13-15H,7-10,12,26H2,(H2,27,29,30,31);2-7,12-15H,8-11H2,1H3,(H2,26,28,29,30);1-6,9,12-13,15-16H,7-8,10-11,14,25H2,(H2,26,28,29,30);1-7,12-13,15H,8-11,25H2,(H2,26,27,28,29,30);4-9,12-14H,1-3,10-11H2,(H2,25,27,28,29);1-9H,(H,25,26)(H2,20,22,23,24)
InChIKeyJECRCPNETQBLPQ-UHFFFAOYSA-N
MW4317.64 g/mol
LogP49.52
Rot. Bonds57

About [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one

[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one (PubChem CID 158890065) has the molecular formula C214H211Cl8N55O12S9 and a molecular weight of 4317.64 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
PubChem CID158890065
Molecular FormulaC214H211Cl8N55O12S9
Molecular Weight4317.64 g/mol
Exact Mass4310.26
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)CCC3CCN(C)CC3)c2)ncc1Cl.CC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.CN1CCC(CC(=O)c2cccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)c2)CC1.NC1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(Nc4nc5ccccc5s4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Nc3ccnc(Nc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cl)c(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1.O=C(c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1)N1CCCCC1
InChIInChI=1S/C28H34ClN5O3S.2C25H25ClN6OS.C24H24ClN7OS.C24H23ClN6OS.C24H25N7OS.C23H22ClN7OS.C23H21ClN6OS.C18H12ClN5O2S/c1-19(2)38(36,37)26-10-5-4-9-24(26)32-27-23(29)18-30-28(33-27)31-22-8-6-7-21(17-22)25(35)12-11-20-13-15-34(3)16-14-20;26-19-4-2-17(22(33)6-1-16-7-10-27-11-8-16)13-21(19)31-25-28-12-9-24(32-25)30-18-3-5-20-23(14-18)34-15-29-20;1-32-9-7-16(8-10-32)11-22(33)17-3-2-4-18(12-17)30-25-27-14-20(26)24(31-25)29-19-5-6-21-23(13-19)34-15-28-21;25-19-13-27-24(31-22(19)29-18-5-6-20-21(11-18)34-14-28-20)30-17-3-1-16(2-4-17)23(33)32-9-7-15(12-26)8-10-32;1-15-8-10-31(11-9-15)23(32)16-2-4-17(5-3-16)29-24-26-13-19(25)22(30-24)28-18-6-7-20-21(12-18)33-14-27-20;25-14-16-7-10-31(11-8-16)23(32)17-2-1-3-18(12-17)28-22-6-9-26-24(30-22)29-19-4-5-20-21(13-19)33-15-27-20;24-17-13-26-22(29-20(17)30-23-28-18-6-1-2-7-19(18)33-23)27-16-5-3-4-14(12-16)21(32)31-10-8-15(25)9-11-31;24-18-13-25-23(29-21(18)27-17-8-9-19-20(12-17)32-14-26-19)28-16-6-4-15(5-7-16)22(31)30-10-2-1-3-11-30;19-13-8-20-18(23-11-3-1-10(2-4-11)17(25)26)24-16(13)22-12-5-6-14-15(7-12)27-9-21-14/h4-10,17-20H,11-16H2,1-3H3,(H2,30,31,32,33);2-5,9,12-16,27H,1,6-8,10-11H2,(H2,28,30,31,32);2-6,12-16H,7-11H2,1H3,(H2,27,29,30,31);1-6,11,13-15H,7-10,12,26H2,(H2,27,29,30,31);2-7,12-15H,8-11H2,1H3,(H2,26,28,29,30);1-6,9,12-13,15-16H,7-8,10-11,14,25H2,(H2,26,28,29,30);1-7,12-13,15H,8-11,25H2,(H2,26,27,28,29,30);4-9,12-14H,1-3,10-11H2,(H2,25,27,28,29);1-9H,(H,25,26)(H2,20,22,23,24)
InChIKeyJECRCPNETQBLPQ-UHFFFAOYSA-N
XLogP49.52
TPSA872.45 Ų
H-Bond Donors23
H-Bond Acceptors69
Rotatable Bonds57
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004317.64
LogP ≤ 549.52
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1069

Analyze [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one (CID 158890065) is [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(C(=O)CCC3CCN(C)CC3)c2)ncc1Cl.CC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.CN1CCC(CC(=O)c2cccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)c2)CC1.NC1CCN(C(=O)c2cccc(Nc3ncc(Cl)c(Nc4nc5ccccc5s4)n3)c2)CC1.NCC1CCN(C(=O)c2ccc(Nc3ncc(Cl)c(Nc4ccc5ncsc5c4)n3)cc2)CC1.NCC1CCN(C(=O)c2cccc(Nc3ccnc(Nc4ccc5ncsc5c4)n3)c2)CC1.O=C(CCC1CCNCC1)c1ccc(Cl)c(Nc2nccc(Nc3ccc4ncsc4c3)n2)c1.O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1.O=C(c1ccc(Nc2ncc(Cl)c(Nc3ccc4ncsc4c3)n2)cc1)N1CCCCC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
The InChIKey is JECRCPNETQBLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3S.2C25H25ClN6OS.C24H24ClN7OS.C24H23ClN6OS.C24H25N7OS.C23H22ClN7OS.C23H21ClN6OS.C18H12ClN5O2S/c1-19(2)38(36,37)26-10-5-4-9-24(26)32-27-23(29)18-30-28(33-27)31-22-8-6-7-21(17-22)25(35)12-11-20-13-15-34(3)16-14-20;26-19-4-2-17(22(33)6-1-16-7-10-27-11-8-16)13-21(19)31-25-28-12-9-24(32-25)30-18-3-5-20-23(14-18)34-15-29-20;1-32-9-7-16(8-10-32)11-22(33)17-3-2-4-18(12-17)30-25-27-14-20(26)24(31-25)29-19-5-6-21-23(13-19)34-15-28-21;25-19-13-27-24(31-22(19)29-18-5-6-20-21(11-18)34-14-28-20)30-17-3-1-16(2-4-17)23(33)32-9-7-15(12-26)8-10-32;1-15-8-10-31(11-9-15)23(32)16-2-4-17(5-3-16)29-24-26-13-19(25)22(30-24)28-18-6-7-20-21(12-18)33-14-27-20;25-14-16-7-10-31(11-8-16)23(32)17-2-1-3-18(12-17)28-22-6-9-26-24(30-22)29-19-4-5-20-21(13-19)33-15-27-20;24-17-13-26-22(29-20(17)30-23-28-18-6-1-2-7-19(18)33-23)27-16-5-3-4-14(12-16)21(32)31-10-8-15(25)9-11-31;24-18-13-25-23(29-21(18)27-17-8-9-19-20(12-17)32-14-26-19)28-16-6-4-15(5-7-16)22(31)30-10-2-1-3-11-30;19-13-8-20-18(23-11-3-1-10(2-4-11)17(25)26)24-16(13)22-12-5-6-14-15(7-12)27-9-21-14/h4-10,17-20H,11-16H2,1-3H3,(H2,30,31,32,33);2-5,9,12-16,27H,1,6-8,10-11H2,(H2,28,30,31,32);2-6,12-16H,7-11H2,1H3,(H2,27,29,30,31);1-6,11,13-15H,7-10,12,26H2,(H2,27,29,30,31);2-7,12-15H,8-11H2,1H3,(H2,26,28,29,30);1-6,9,12-13,15-16H,7-8,10-11,14,25H2,(H2,26,28,29,30);1-7,12-13,15H,8-11,25H2,(H2,26,27,28,29,30);4-9,12-14H,1-3,10-11H2,(H2,25,27,28,29);1-9H,(H,25,26)(H2,20,22,23,24).
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one?
[4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one has a molecular weight of 4317.64 g/mol, XLogP of 49.52, 57 rotatable bonds, 23 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;[4-(aminomethyl)piperidin-1-yl]-[3-[[2-(1,3-benzothiazol-6-ylamino)pyrimidin-4-yl]amino]phenyl]methanone;(4-aminopiperidin-1-yl)-[3-[[4-(1,3-benzothiazol-2-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]methanone;4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]benzoic acid;1-[3-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-2-(1-methylpiperidin-4-yl)ethanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-(4-methylpiperidin-1-yl)methanone;[4-[[4-(1,3-benzothiazol-6-ylamino)-5-chloropyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone;1-[3-[[4-(1,3-benzothiazol-6-ylamino)pyrimidin-2-yl]amino]-4-chlorophenyl]-3-piperidin-4-ylpropan-1-one;1-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)propan-1-one is sourced from PubChem (CID 158890065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).