N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C100H111Cl2N25O6S — CID 167578917

IUPACN-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=C)Nc2c(C)cccc2Cl)cc1.C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C35H40ClN9O2.C33H35ClN8O.C32H36N8O3S/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3;1-5-30(43)37-24-9-11-25(12-10-24)38-32-28(23(3)36-31-22(2)7-6-8-29(31)34)21-35-33(40-32)39-26-13-15-27(16-14-26)42-19-17-41(4)18-20-42;1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42);5-16,21,36H,1,3,17-20H2,2,4H3,(H,37,43)(H2,35,38,39,40);5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37)/b13-8+;;
InChIKeyGXHUZIAJPNOFDO-LIYVDSPJSA-N
MW1862.13 g/mol
LogP18.34
Rot. Bonds31

About N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 167578917) has the molecular formula C100H111Cl2N25O6S and a molecular weight of 1862.13 g/mol. Its IUPAC name is N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID167578917
Molecular FormulaC100H111Cl2N25O6S
Molecular Weight1862.13 g/mol
Exact Mass1859.82
IUPAC NameN-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=C)Nc2c(C)cccc2Cl)cc1.C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C35H40ClN9O2.C33H35ClN8O.C32H36N8O3S/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3;1-5-30(43)37-24-9-11-25(12-10-24)38-32-28(23(3)36-31-22(2)7-6-8-29(31)34)21-35-33(40-32)39-26-13-15-27(16-14-26)42-19-17-41(4)18-20-42;1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42);5-16,21,36H,1,3,17-20H2,2,4H3,(H,37,43)(H2,35,38,39,40);5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37)/b13-8+;;
InChIKeyGXHUZIAJPNOFDO-LIYVDSPJSA-N
XLogP18.34
TPSA346.80 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001862.13
LogP ≤ 518.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide
CID 138857405
4-((2-Acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide
CID 154573782
N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415443
N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415493
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415508
N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415513
N-(2-chloro-6-methylphenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415517
N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415561
4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432267
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155432378
N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432379
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155432383

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 167578917) is N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=C)Nc2c(C)cccc2Cl)cc1.C=CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is GXHUZIAJPNOFDO-LIYVDSPJSA-N. The full InChI is InChI=1S/C35H40ClN9O2.C33H35ClN8O.C32H36N8O3S/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3;1-5-30(43)37-24-9-11-25(12-10-24)38-32-28(23(3)36-31-22(2)7-6-8-29(31)34)21-35-33(40-32)39-26-13-15-27(16-14-26)42-19-17-41(4)18-20-42;1-5-44(42,43)38-28-12-7-6-11-27(28)35-30-26(31(41)36-29-22(2)9-8-10-23(29)3)21-33-32(37-30)34-24-13-15-25(16-14-24)40-19-17-39(4)18-20-40/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42);5-16,21,36H,1,3,17-20H2,2,4H3,(H,37,43)(H2,35,38,39,40);5-16,21,38H,1,17-20H2,2-4H3,(H,36,41)(H2,33,34,35,37)/b13-8+;;.
What are the key properties of N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 1862.13 g/mol, XLogP of 18.34, 31 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[1-(2-chloro-6-methylanilino)ethenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167578917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).