N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C106H120F3N29O16S — CID 159489921

IUPACN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C27H28F3N7O4.C27H32N8O3.C27H31N7O4.C25H29N7O5S/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-5-24(36)30-19-7-6-8-20(15-19)31-25-18(2)17-29-26(33-25)32-22-10-9-21(16-23(22)38-4)34-11-13-35(14-12-34)27(37)28-3;1-5-24(35)29-19-7-6-8-20(15-19)30-25-18(2)17-28-26(32-25)31-22-10-9-21(16-23(22)37-3)33-11-13-34(14-12-33)27(36)38-4;1-4-23(33)28-18-6-5-7-20(14-18)37-24-17(2)16-27-25(30-24)29-21-9-8-19(15-22(21)36-3)31-10-12-32(13-11-31)38(26,34)35/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);5-10,15-17H,1,11-14H2,2-4H3,(H,28,37)(H,30,36)(H2,29,31,32,33);5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H2,28,30,31,32);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H2,26,34,35)(H,27,29,30)
InChIKeyLYBCEQOCYARZFJ-UHFFFAOYSA-N
MW2145.37 g/mol
LogP14.88
Rot. Bonds34

About N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 159489921) has the molecular formula C106H120F3N29O16S and a molecular weight of 2145.37 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID159489921
Molecular FormulaC106H120F3N29O16S
Molecular Weight2145.37 g/mol
Exact Mass2143.91
IUPAC NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C)c1
InChIInChI=1S/C27H28F3N7O4.C27H32N8O3.C27H31N7O4.C25H29N7O5S/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-5-24(36)30-19-7-6-8-20(15-19)31-25-18(2)17-29-26(33-25)32-22-10-9-21(16-23(22)38-4)34-11-13-35(14-12-34)27(37)28-3;1-5-24(35)29-19-7-6-8-20(15-19)30-25-18(2)17-28-26(32-25)31-22-10-9-21(16-23(22)37-3)33-11-13-34(14-12-33)27(36)38-4;1-4-23(33)28-18-6-5-7-20(14-18)37-24-17(2)16-27-25(30-24)29-21-9-8-19(15-22(21)36-3)31-10-12-32(13-11-31)38(26,34)35/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);5-10,15-17H,1,11-14H2,2-4H3,(H,28,37)(H,30,36)(H2,29,31,32,33);5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H2,28,30,31,32);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H2,26,34,35)(H,27,29,30)
InChIKeyLYBCEQOCYARZFJ-UHFFFAOYSA-N
XLogP14.88
TPSA528.66 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002145.37
LogP ≤ 514.88
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 159489921) is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)NC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)OC)CC4)cc3OC)ncc2C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(S(N)(=O)=O)CC4)cc3OC)ncc2C)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is LYBCEQOCYARZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O4.C27H32N8O3.C27H31N7O4.C25H29N7O5S/c1-3-23(39)32-18-5-4-6-19(13-18)33-25-17(2)15-31-26(35-25)34-21-8-7-20(14-22(21)41-27(28,29)30)36-9-11-37(12-10-36)24(40)16-38;1-5-24(36)30-19-7-6-8-20(15-19)31-25-18(2)17-29-26(33-25)32-22-10-9-21(16-23(22)38-4)34-11-13-35(14-12-34)27(37)28-3;1-5-24(35)29-19-7-6-8-20(15-19)30-25-18(2)17-28-26(32-25)31-22-10-9-21(16-23(22)37-3)33-11-13-34(14-12-33)27(36)38-4;1-4-23(33)28-18-6-5-7-20(14-18)37-24-17(2)16-27-25(30-24)29-21-9-8-19(15-22(21)36-3)31-10-12-32(13-11-31)38(26,34)35/h3-8,13-15,38H,1,9-12,16H2,2H3,(H,32,39)(H2,31,33,34,35);5-10,15-17H,1,11-14H2,2-4H3,(H,28,37)(H,30,36)(H2,29,31,32,33);5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H2,28,30,31,32);4-9,14-16H,1,10-13H2,2-3H3,(H,28,33)(H2,26,34,35)(H,27,29,30).
What are the key properties of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 2145.37 g/mol, XLogP of 14.88, 34 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[2-[2-methoxy-4-(4-sulfamoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 159489921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).