N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C98H106F6N28O12S4 — CID 163443348

IUPACN-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC(O)CNc1ccnc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12.CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)[nH]nc12)N1CCN(C)CC1.CCC(C(=O)Nc1cncc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1.Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NCC(C)O)nccc12
InChIInChI=1S/C28H33FN8O3S.C27H30F2N8O3S.C22H23FN6O3S.C21H20F2N6O3S/c1-5-22(37-11-9-36(3)10-12-37)27(38)33-21-16-30-14-18-19(15-31-26(18)21)25-17(2)13-32-28(35-25)34-20-7-6-8-23(24(20)29)41(4,39)40;1-4-20(37-13-11-36(2)12-14-37)26(38)31-19-9-5-7-16-23(19)34-35-24(16)25-17(28)15-30-27(33-25)32-18-8-6-10-21(22(18)29)41(3,39)40;1-12-9-27-22(28-16-5-4-6-17(18(16)23)33(3,31)32)29-19(12)15-11-25-20-14(15)7-8-24-21(20)26-10-13(2)30;1-11(30)8-25-15-6-7-24-19-12(9-26-20(15)19)18-13(22)10-27-21(29-18)28-14-4-3-5-16(17(14)23)33(2,31)32/h6-8,13-16,22,31H,5,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15,20H,4,11-14H2,1-3H3,(H,31,38)(H,34,35)(H,30,32,33);4-9,11,13,25,30H,10H2,1-3H3,(H,24,26)(H,27,28,29);3-7,9-11,26,30H,8H2,1-2H3,(H,24,25)(H,27,28,29)
InChIKeyBALCOHSPSLWNNI-UHFFFAOYSA-N
MW2110.37 g/mol
LogP13.63
Rot. Bonds30

About N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 163443348) has the molecular formula C98H106F6N28O12S4 and a molecular weight of 2110.37 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID163443348
Molecular FormulaC98H106F6N28O12S4
Molecular Weight2110.37 g/mol
Exact Mass2108.73
IUPAC NameN-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC(O)CNc1ccnc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12.CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)[nH]nc12)N1CCN(C)CC1.CCC(C(=O)Nc1cncc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1.Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NCC(C)O)nccc12
InChIInChI=1S/C28H33FN8O3S.C27H30F2N8O3S.C22H23FN6O3S.C21H20F2N6O3S/c1-5-22(37-11-9-36(3)10-12-37)27(38)33-21-16-30-14-18-19(15-31-26(18)21)25-17(2)13-32-28(35-25)34-20-7-6-8-23(24(20)29)41(4,39)40;1-4-20(37-13-11-36(2)12-14-37)26(38)31-19-9-5-7-16-23(19)34-35-24(16)25-17(28)15-30-27(33-25)32-18-8-6-10-21(22(18)29)41(3,39)40;1-12-9-27-22(28-16-5-4-6-17(18(16)23)33(3,31)32)29-19(12)15-11-25-20-14(15)7-8-24-21(20)26-10-13(2)30;1-11(30)8-25-15-6-7-24-19-12(9-26-20(15)19)18-13(22)10-27-21(29-18)28-14-4-3-5-16(17(14)23)33(2,31)32/h6-8,13-16,22,31H,5,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15,20H,4,11-14H2,1-3H3,(H,31,38)(H,34,35)(H,30,32,33);4-9,11,13,25,30H,10H2,1-3H3,(H,24,26)(H,27,28,29);3-7,9-11,26,30H,8H2,1-2H3,(H,24,25)(H,27,28,29)
InChIKeyBALCOHSPSLWNNI-UHFFFAOYSA-N
XLogP13.63
TPSA538.20 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.37
LogP ≤ 513.63
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 163443348) is N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC(O)CNc1ccnc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12.CCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)[nH]nc12)N1CCN(C)CC1.CCC(C(=O)Nc1cncc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1.Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NCC(C)O)nccc12.
What is the InChIKey of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is BALCOHSPSLWNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3S.C27H30F2N8O3S.C22H23FN6O3S.C21H20F2N6O3S/c1-5-22(37-11-9-36(3)10-12-37)27(38)33-21-16-30-14-18-19(15-31-26(18)21)25-17(2)13-32-28(35-25)34-20-7-6-8-23(24(20)29)41(4,39)40;1-4-20(37-13-11-36(2)12-14-37)26(38)31-19-9-5-7-16-23(19)34-35-24(16)25-17(28)15-30-27(33-25)32-18-8-6-10-21(22(18)29)41(3,39)40;1-12-9-27-22(28-16-5-4-6-17(18(16)23)33(3,31)32)29-19(12)15-11-25-20-14(15)7-8-24-21(20)26-10-13(2)30;1-11(30)8-25-15-6-7-24-19-12(9-26-20(15)19)18-13(22)10-27-21(29-18)28-14-4-3-5-16(17(14)23)33(2,31)32/h6-8,13-16,22,31H,5,9-12H2,1-4H3,(H,33,38)(H,32,34,35);5-10,15,20H,4,11-14H2,1-3H3,(H,31,38)(H,34,35)(H,30,32,33);4-9,11,13,25,30H,10H2,1-3H3,(H,24,26)(H,27,28,29);3-7,9-11,26,30H,8H2,1-2H3,(H,24,25)(H,27,28,29).
What are the key properties of N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 2110.37 g/mol, XLogP of 13.63, 30 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-2H-indazol-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;1-[[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-pyrrolo[3,2-b]pyridin-7-yl]amino]propan-2-ol;1-[[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]propan-2-ol;N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 163443348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).