1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

C163H164BrClF2N38O6 — CID 157316846

IUPAC1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(Cl)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(C)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(Br)c23)c1.[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCC(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12
InChIInChI=1S/C28H27N7O.C28H30N6O.C27H27ClN6O.2C27H27FN6O.C26H26BrN7O/c1-4-23(36)16-19-7-5-8-20(15-19)25-24-26(29-3)33-34-27(24)32-28(31-25)30-21-9-6-10-22(17-21)35-13-11-18(2)12-14-35;1-4-24(35)16-20-7-5-8-21(15-20)26-25-19(3)32-33-27(25)31-28(30-26)29-22-9-6-10-23(17-22)34-13-11-18(2)12-14-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h4-10,15,17-18H,1,11-14,16H2,2H3,(H2,30,31,32,33,34);4-10,15,17-18H,1,11-14,16H2,2-3H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32)
InChIKeyBDRRPUXMNIETQV-UHFFFAOYSA-N
MW2904.72 g/mol
LogP32.85
Rot. Bonds42

About 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one

1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (PubChem CID 157316846) has the molecular formula C163H164BrClF2N38O6 and a molecular weight of 2904.72 g/mol. Its IUPAC name is 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
PubChem CID157316846
Molecular FormulaC163H164BrClF2N38O6
Molecular Weight2904.72 g/mol
Exact Mass2901.25
IUPAC Name1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(-c2nc(Nc3ccc(Cl)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(C)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(Br)c23)c1.[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCC(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12
InChIInChI=1S/C28H27N7O.C28H30N6O.C27H27ClN6O.2C27H27FN6O.C26H26BrN7O/c1-4-23(36)16-19-7-5-8-20(15-19)25-24-26(29-3)33-34-27(24)32-28(31-25)30-21-9-6-10-22(17-21)35-13-11-18(2)12-14-35;1-4-24(35)16-20-7-5-8-21(15-20)26-25-19(3)32-33-27(25)31-28(30-26)29-22-9-6-10-23(17-22)34-13-11-18(2)12-14-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h4-10,15,17-18H,1,11-14,16H2,2H3,(H2,30,31,32,33,34);4-10,15,17-18H,1,11-14,16H2,2-3H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32)
InChIKeyBDRRPUXMNIETQV-UHFFFAOYSA-N
XLogP32.85
TPSA528.40 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds42
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002904.72
LogP ≤ 532.85
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one (CID 157316846) is 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(Cl)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3ccc(F)c(N4CCC(C)CC4)c3)nc3[nH]ncc23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(C)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCC(C)CC4)c3)nc3n[nH]c(F)c23)c1.C=CC(=O)Cc1cccc(-c2nc(Nc3cccc(N4CCN(C)CC4)c3)nc3n[nH]c(Br)c23)c1.[C-]#[N+]c1[nH]nc2nc(Nc3cccc(N4CCC(C)CC4)c3)nc(-c3cccc(CC(=O)C=C)c3)c12.
What is the InChIKey of 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
The InChIKey is BDRRPUXMNIETQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O.C28H30N6O.C27H27ClN6O.2C27H27FN6O.C26H26BrN7O/c1-4-23(36)16-19-7-5-8-20(15-19)25-24-26(29-3)33-34-27(24)32-28(31-25)30-21-9-6-10-22(17-21)35-13-11-18(2)12-14-35;1-4-24(35)16-20-7-5-8-21(15-20)26-25-19(3)32-33-27(25)31-28(30-26)29-22-9-6-10-23(17-22)34-13-11-18(2)12-14-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-22(35)15-18-6-4-7-19(14-18)24-23-25(28)32-33-26(23)31-27(30-24)29-20-8-5-9-21(16-20)34-12-10-17(2)11-13-34;1-3-21(35)14-18-5-4-6-19(13-18)25-22-16-29-33-26(22)32-27(31-25)30-20-7-8-23(28)24(15-20)34-11-9-17(2)10-12-34;1-3-21(35)15-17-6-4-7-18(14-17)23-22-24(27)31-32-25(22)30-26(29-23)28-19-8-5-9-20(16-19)34-12-10-33(2)11-13-34/h4-10,15,17-18H,1,11-14,16H2,2H3,(H2,30,31,32,33,34);4-10,15,17-18H,1,11-14,16H2,2-3H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16-17H,1,10-13,15H2,2H3,(H2,29,30,31,32,33);3-8,13,15-17H,1,9-12,14H2,2H3,(H2,29,30,31,32,33);3-9,14,16H,1,10-13,15H2,2H3,(H2,28,29,30,31,32).
What are the key properties of 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one?
1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one has a molecular weight of 2904.72 g/mol, XLogP of 32.85, 42 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-bromo-6-[3-(4-methylpiperazin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-chloro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-fluoro-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-fluoro-3-(4-methylpiperidin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-isocyano-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[3-methyl-6-[3-(4-methylpiperidin-1-yl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157316846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).