N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C102H115ClF4N28O4 — CID 161196847

IUPACN-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC)CC4)cc3C(F)(F)F)ncc2C)c1
InChIInChI=1S/C27H30F3N7O.C25H28ClN7O.C25H28FN7O.C25H29N7O/c1-4-24(38)32-19-7-6-8-20(15-19)33-25-18(3)17-31-26(35-25)34-23-10-9-21(16-22(23)27(28,29)30)37-13-11-36(5-2)12-14-37;2*1-4-23(34)28-18-6-5-7-19(14-18)29-24-17(2)16-27-25(31-24)30-22-9-8-20(15-21(22)26)33-12-10-32(3)11-13-33;1-4-23(33)27-20-6-5-7-21(16-20)28-24-18(2)17-26-25(30-24)29-19-8-10-22(11-9-19)32-14-12-31(3)13-15-32/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,32,38)(H2,31,33,34,35);2*4-9,14-16H,1,10-13H2,2-3H3,(H,28,34)(H2,27,29,30,31);4-11,16-17H,1,12-15H2,2-3H3,(H,27,33)(H2,26,28,29,30)
InChIKeyUULOQHDFFKMNKN-UHFFFAOYSA-N
MW1908.68 g/mol
LogP18.80
Rot. Bonds29

About N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 161196847) has the molecular formula C102H115ClF4N28O4 and a molecular weight of 1908.68 g/mol. Its IUPAC name is N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID161196847
Molecular FormulaC102H115ClF4N28O4
Molecular Weight1908.68 g/mol
Exact Mass1906.93
IUPAC NameN-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC)CC4)cc3C(F)(F)F)ncc2C)c1
InChIInChI=1S/C27H30F3N7O.C25H28ClN7O.C25H28FN7O.C25H29N7O/c1-4-24(38)32-19-7-6-8-20(15-19)33-25-18(3)17-31-26(35-25)34-23-10-9-21(16-22(23)27(28,29)30)37-13-11-36(5-2)12-14-37;2*1-4-23(34)28-18-6-5-7-19(14-18)29-24-17(2)16-27-25(31-24)30-22-9-8-20(15-21(22)26)33-12-10-32(3)11-13-33;1-4-23(33)27-20-6-5-7-21(16-20)28-24-18(2)17-26-25(30-24)29-19-8-10-22(11-9-19)32-14-12-31(3)13-15-32/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,32,38)(H2,31,33,34,35);2*4-9,14-16H,1,10-13H2,2-3H3,(H,28,34)(H2,27,29,30,31);4-11,16-17H,1,12-15H2,2-3H3,(H,27,33)(H2,26,28,29,30)
InChIKeyUULOQHDFFKMNKN-UHFFFAOYSA-N
XLogP18.80
TPSA341.68 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001908.68
LogP ≤ 518.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 167705520
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
N-[3-[5-chloro-2-[2-hydroxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 154985414
N-[3-[(Z,1Z)-1-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylidenepyrimidin-4-ylidene]but-2-enyl]phenyl]prop-2-enamide
CID 139311003
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160944810

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 161196847) is N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC)CC4)cc3C(F)(F)F)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UULOQHDFFKMNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O.C25H28ClN7O.C25H28FN7O.C25H29N7O/c1-4-24(38)32-19-7-6-8-20(15-19)33-25-18(3)17-31-26(35-25)34-23-10-9-21(16-22(23)27(28,29)30)37-13-11-36(5-2)12-14-37;2*1-4-23(34)28-18-6-5-7-19(14-18)29-24-17(2)16-27-25(31-24)30-22-9-8-20(15-21(22)26)33-12-10-32(3)11-13-33;1-4-23(33)27-20-6-5-7-21(16-20)28-24-18(2)17-26-25(30-24)29-19-8-10-22(11-9-19)32-14-12-31(3)13-15-32/h4,6-10,15-17H,1,5,11-14H2,2-3H3,(H,32,38)(H2,31,33,34,35);2*4-9,14-16H,1,10-13H2,2-3H3,(H,28,34)(H2,27,29,30,31);4-11,16-17H,1,12-15H2,2-3H3,(H,27,33)(H2,26,28,29,30).
What are the key properties of N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1908.68 g/mol, XLogP of 18.80, 29 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 161196847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).