1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride

C69H60BCl2F12N13O5S6 — CID 163683576

About 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride

1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride (PubChem CID 163683576) has the molecular formula C69H60BCl2F12N13O5S6 and a molecular weight of 1653.42 g/mol. Its IUPAC name is 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride
• PubChem CID: 163683576
• Molecular Formula: C69H60BCl2F12N13O5S6
• Molecular Weight: 1653.42 g/mol
• Exact Mass: 1651.24
• IUPAC Name: 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride
• SMILES: Cc1cccc(Cl)c1CC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(N)n2)s1.Cc1nc(Nc2ncc(C(=O)Cc3c(C)cc([S+]4c5cc(F)c(F)cc5Sc5cc(F)c(F)cc54)cc3Cl)s2)cc(N2CCN(CCO)CC2)n1.FB(F)F.O=S1c2cc(F)c(F)cc2Sc2cc(F)c(F)cc21.[F-]
• InChI: InChI=1S/C35H29ClF4N6O2S3.C22H26ClN7O2S.C12H4F4OS2.BF3.FH/c1-18-9-20(51-31-14-25(39)23(37)12-28(31)49-29-13-24(38)26(40)15-32(29)51)10-22(36)21(18)11-27(48)30-17-41-35(50-30)44-33-16-34(43-19(2)42-33)46-5-3-45(4-6-46)7-8-47;1-14-3-2-4-16(23)15(14)11-17(32)18-13-25-22(33-18)27-19-12-20(28-21(24)26-19)30-7-5-29(6-8-30)9-10-31;13-5-1-9-11(3-7(5)15)19(17)12-4-8(16)6(14)2-10(12)18-9;2-1(3)4;/h9-10,12-17,47H,3-8,11H2,1-2H3;2-4,12-13,31H,5-11H2,1H3,(H3,24,25,26,27,28);1-4H;;1H
• InChIKey: JMWVPWBBCRKHMX-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 232.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.42
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride?

The IUPAC name of 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride (CID 163683576) is 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride.

What is the SMILES notation for 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride?

The canonical SMILES for 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride is Cc1cccc(Cl)c1CC(=O)c1cnc(Nc2cc(N3CCN(CCO)CC3)nc(N)n2)s1.Cc1nc(Nc2ncc(C(=O)Cc3c(C)cc([S+]4c5cc(F)c(F)cc5Sc5cc(F)c(F)cc54)cc3Cl)s2)cc(N2CCN(CCO)CC2)n1.FB(F)F.O=S1c2cc(F)c(F)cc2Sc2cc(F)c(F)cc21.[F-].

What is the InChIKey of 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride?

The InChIKey is JMWVPWBBCRKHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF4N6O2S3.C22H26ClN7O2S.C12H4F4OS2.BF3.FH/c1-18-9-20(51-31-14-25(39)23(37)12-28(31)49-29-13-24(38)26(40)15-32(29)51)10-22(36)21(18)11-27(48)30-17-41-35(50-30)44-33-16-34(43-19(2)42-33)46-5-3-45(4-6-46)7-8-47;1-14-3-2-4-16(23)15(14)11-17(32)18-13-25-22(33-18)27-19-12-20(28-21(24)26-19)30-7-5-29(6-8-30)9-10-31;13-5-1-9-11(3-7(5)15)19(17)12-4-8(16)6(14)2-10(12)18-9;2-1(3)4;/h9-10,12-17,47H,3-8,11H2,1-2H3;2-4,12-13,31H,5-11H2,1H3,(H3,24,25,26,27,28);1-4H;;1H.

What are the key properties of 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride?

1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride has a molecular weight of 1653.42 g/mol, XLogP of 12.12, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-amino-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-6-methylphenyl)ethanone;2-[2-chloro-6-methyl-4-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)phenyl]-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;2,3,7,8-tetrafluorothianthrene 5-oxide;trifluoroborane;fluoride is sourced from PubChem (CID 163683576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).