N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C57H71F3N18O7S — CID 159899241

IUPACN-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C28H35N9O2.C17H26N4O2.C12H10F3N5O3S/c1-7-27(38)31-21-13-22(26(39-6)14-24(21)36-10-8-20(9-11-36)34(3)4)32-28-29-16-25-18(2)12-23(37(25)33-28)19-15-30-35(5)17-19;1-5-17(22)19-14-10-13(18)16(23-4)11-15(14)21-8-6-12(7-9-21)20(2)3;1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h7,12-17,20H,1,8-11H2,2-6H3,(H,31,38)(H,32,33);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);3-6H,1-2H3
InChIKeyNVSXTQRADCROIT-UHFFFAOYSA-N
MW1209.37 g/mol
LogP7.44
Rot. Bonds16

About N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 159899241) has the molecular formula C57H71F3N18O7S and a molecular weight of 1209.37 g/mol. Its IUPAC name is N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID159899241
Molecular FormulaC57H71F3N18O7S
Molecular Weight1209.37 g/mol
Exact Mass1208.54
IUPAC NameN-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C28H35N9O2.C17H26N4O2.C12H10F3N5O3S/c1-7-27(38)31-21-13-22(26(39-6)14-24(21)36-10-8-20(9-11-36)34(3)4)32-28-29-16-25-18(2)12-23(37(25)33-28)19-15-30-35(5)17-19;1-5-17(22)19-14-10-13(18)16(23-4)11-15(14)21-8-6-12(7-9-21)20(2)3;1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h7,12-17,20H,1,8-11H2,2-6H3,(H,31,38)(H,32,33);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);3-6H,1-2H3
InChIKeyNVSXTQRADCROIT-UHFFFAOYSA-N
XLogP7.44
TPSA267.06 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.37
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

N-[4-Methoxy-2-(4-methylpiperazin-1-yl)-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 73292362
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667231
N-[4-(difluoromethoxy)-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667429
N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667431
Lazertinib mesylate monohydrate
CID 163203547
N-[2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667099
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351813
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351821
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(7-(1-methyl-1H-pyrazol-4-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311832
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(7-(quinolin-3-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311841
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118514813
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118514855

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 159899241) is N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is C=CC(=O)Nc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12.
What is the InChIKey of N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is NVSXTQRADCROIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2.C17H26N4O2.C12H10F3N5O3S/c1-7-27(38)31-21-13-22(26(39-6)14-24(21)36-10-8-20(9-11-36)34(3)4)32-28-29-16-25-18(2)12-23(37(25)33-28)19-15-30-35(5)17-19;1-5-17(22)19-14-10-13(18)16(23-4)11-15(14)21-8-6-12(7-9-21)20(2)3;1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h7,12-17,20H,1,8-11H2,2-6H3,(H,31,38)(H,32,33);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);3-6H,1-2H3.
What are the key properties of N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 1209.37 g/mol, XLogP of 7.44, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159899241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).