1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

C137H156BrF4N31O10 — CID 157183977

IUPAC1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C#N)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1
InChIInChI=1S/C28H31F3N6O2.C28H31N7O2.C27H31BrN6O2.C27H31FN6O2.C27H32N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37;1-4-24(36)15-20-6-5-7-21(14-20)18-30-27-22(17-29)19-31-28(33-27)32-25-9-8-23(16-26(25)37-3)35-12-10-34(2)11-13-35;2*1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34;1-4-23(34)17-20-6-5-7-21(16-20)19-29-26-10-11-28-27(31-26)30-24-9-8-22(18-25(24)35-3)33-14-12-32(2)13-15-33/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35);4-9,14,16,19H,1,10-13,15,18H2,2-3H3,(H2,30,31,32,33);2*4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32);4-11,16,18H,1,12-15,17,19H2,2-3H3,(H2,28,29,30,31)
InChIKeyAOWXDYIVPNUHSF-UHFFFAOYSA-N
MW2552.86 g/mol
LogP21.24
Rot. Bonds50

About 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 157183977) has the molecular formula C137H156BrF4N31O10 and a molecular weight of 2552.86 g/mol. Its IUPAC name is 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
PubChem CID157183977
Molecular FormulaC137H156BrF4N31O10
Molecular Weight2552.86 g/mol
Exact Mass2550.18
IUPAC Name1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C#N)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1
InChIInChI=1S/C28H31F3N6O2.C28H31N7O2.C27H31BrN6O2.C27H31FN6O2.C27H32N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37;1-4-24(36)15-20-6-5-7-21(14-20)18-30-27-22(17-29)19-31-28(33-27)32-25-9-8-23(16-26(25)37-3)35-12-10-34(2)11-13-35;2*1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34;1-4-23(34)17-20-6-5-7-21(16-20)19-29-26-10-11-28-27(31-26)30-24-9-8-22(18-25(24)35-3)33-14-12-32(2)13-15-33/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35);4-9,14,16,19H,1,10-13,15,18H2,2-3H3,(H2,30,31,32,33);2*4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32);4-11,16,18H,1,12-15,17,19H2,2-3H3,(H2,28,29,30,31)
InChIKeyAOWXDYIVPNUHSF-UHFFFAOYSA-N
XLogP21.24
TPSA436.89 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds50
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.86
LogP ≤ 521.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 157183977) is 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C#N)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2F)c1.
What is the InChIKey of 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The InChIKey is AOWXDYIVPNUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2.C28H31N7O2.C27H31BrN6O2.C27H31FN6O2.C27H32N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37;1-4-24(36)15-20-6-5-7-21(14-20)18-30-27-22(17-29)19-31-28(33-27)32-25-9-8-23(16-26(25)37-3)35-12-10-34(2)11-13-35;2*1-4-22(35)15-19-6-5-7-20(14-19)17-29-26-23(28)18-30-27(32-26)31-24-9-8-21(16-25(24)36-3)34-12-10-33(2)11-13-34;1-4-23(34)17-20-6-5-7-21(16-20)19-29-26-10-11-28-27(31-26)30-24-9-8-22(18-25(24)35-3)33-14-12-32(2)13-15-33/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35);4-9,14,16,19H,1,10-13,15,18H2,2-3H3,(H2,30,31,32,33);2*4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,29,30,31,32);4-11,16,18H,1,12-15,17,19H2,2-3H3,(H2,28,29,30,31).
What are the key properties of 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 2552.86 g/mol, XLogP of 21.24, 50 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[[3-(2-oxobut-3-enyl)phenyl]methylamino]pyrimidine-5-carbonitrile;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 157183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).