N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C59H67F3N18O7S — CID 159754287

IUPACN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5c(ccn5C)c4)n3n2)c(OC)cc1N(C)CCN(C)C.Cn1ccc2cc(-c3ccc4cnc(OS(=O)(=O)C(F)(F)F)nn34)cnc21
InChIInChI=1S/C29H33N9O2.C15H10F3N5O3S.C15H24N4O2/c1-7-27(39)32-22-15-23(26(40-6)16-25(22)36(4)13-12-35(2)3)33-29-31-18-21-8-9-24(38(21)34-29)20-14-19-10-11-37(5)28(19)30-17-20;1-22-5-4-9-6-10(7-19-13(9)22)12-3-2-11-8-20-14(21-23(11)12)26-27(24,25)15(16,17)18;1-6-15(20)17-12-9-11(16)14(21-5)10-13(12)19(4)8-7-18(2)3/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,39)(H,33,34);2-8H,1H3;6,9-10H,1,7-8,16H2,2-5H3,(H,17,20)
InChIKeyNEAZSCQECPLLGC-UHFFFAOYSA-N
MW1229.36 g/mol
LogP8.07
Rot. Bonds20

About N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 159754287) has the molecular formula C59H67F3N18O7S and a molecular weight of 1229.36 g/mol. Its IUPAC name is N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID159754287
Molecular FormulaC59H67F3N18O7S
Molecular Weight1229.36 g/mol
Exact Mass1228.51
IUPAC NameN-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5c(ccn5C)c4)n3n2)c(OC)cc1N(C)CCN(C)C.Cn1ccc2cc(-c3ccc4cnc(OS(=O)(=O)C(F)(F)F)nn34)cnc21
InChIInChI=1S/C29H33N9O2.C15H10F3N5O3S.C15H24N4O2/c1-7-27(39)32-22-15-23(26(40-6)16-25(22)36(4)13-12-35(2)3)33-29-31-18-21-8-9-24(38(21)34-29)20-14-19-10-11-37(5)28(19)30-17-20;1-22-5-4-9-6-10(7-19-13(9)22)12-3-2-11-8-20-14(21-23(11)12)26-27(24,25)15(16,17)18;1-6-15(20)17-12-9-11(16)14(21-5)10-13(12)19(4)8-7-18(2)3/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,39)(H,33,34);2-8H,1H3;6,9-10H,1,7-8,16H2,2-5H3,(H,17,20)
InChIKeyNEAZSCQECPLLGC-UHFFFAOYSA-N
XLogP8.07
TPSA267.06 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.36
LogP ≤ 58.07
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-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-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-(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-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-((4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl)amino)phenyl)acrylamide
CID 118351758
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118351799
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-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(4-(1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-ylamino)phenyl)acrylamide
CID 118351740

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 159754287) is N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is C=CC(=O)Nc1cc(N)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5c(ccn5C)c4)n3n2)c(OC)cc1N(C)CCN(C)C.Cn1ccc2cc(-c3ccc4cnc(OS(=O)(=O)C(F)(F)F)nn34)cnc21.
What is the InChIKey of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is NEAZSCQECPLLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2.C15H10F3N5O3S.C15H24N4O2/c1-7-27(39)32-22-15-23(26(40-6)16-25(22)36(4)13-12-35(2)3)33-29-31-18-21-8-9-24(38(21)34-29)20-14-19-10-11-37(5)28(19)30-17-20;1-22-5-4-9-6-10(7-19-13(9)22)12-3-2-11-8-20-14(21-23(11)12)26-27(24,25)15(16,17)18;1-6-15(20)17-12-9-11(16)14(21-5)10-13(12)19(4)8-7-18(2)3/h7-11,14-18H,1,12-13H2,2-6H3,(H,32,39)(H,33,34);2-8H,1H3;6,9-10H,1,7-8,16H2,2-5H3,(H,17,20).
What are the key properties of N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 1229.36 g/mol, XLogP of 8.07, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159754287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).