N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C68H86F3N19O14S — CID 159012358

IUPACN-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C24H28N8O3.C19H29N3O5.C14H21N3O3.C11H8F3N5O3S/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16;1-8-17(23)20-14-11-13(21-18(24)27-19(2,3)4)15(25-7)12-16(14)26-10-9-22(5)6;1-5-14(18)16-11-8-10(15)12(19-4)9-13(11)20-7-6-17(2)3;1-18-6-7(4-16-18)9-3-2-8-5-15-10(17-19(8)9)22-23(20,21)11(12,13)14/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29);8,11-12H,1,9-10H2,2-7H3,(H,20,23)(H,21,24);5,8-9H,1,6-7,15H2,2-4H3,(H,16,18);2-6H,1H3
InChIKeyJSQPUJPKZLLFPW-UHFFFAOYSA-N
MW1482.62 g/mol
LogP8.75
Rot. Bonds28

About N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 159012358) has the molecular formula C68H86F3N19O14S and a molecular weight of 1482.62 g/mol. Its IUPAC name is N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID159012358
Molecular FormulaC68H86F3N19O14S
Molecular Weight1482.62 g/mol
Exact Mass1481.63
IUPAC NameN-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C24H28N8O3.C19H29N3O5.C14H21N3O3.C11H8F3N5O3S/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16;1-8-17(23)20-14-11-13(21-18(24)27-19(2,3)4)15(25-7)12-16(14)26-10-9-22(5)6;1-5-14(18)16-11-8-10(15)12(19-4)9-13(11)20-7-6-17(2)3;1-18-6-7(4-16-18)9-3-2-8-5-15-10(17-19(8)9)22-23(20,21)11(12,13)14/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29);8,11-12H,1,9-10H2,2-7H3,(H,20,23)(H,21,24);5,8-9H,1,6-7,15H2,2-4H3,(H,16,18);2-6H,1H3
InChIKeyJSQPUJPKZLLFPW-UHFFFAOYSA-N
XLogP8.75
TPSA368.17 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.62
LogP ≤ 58.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

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)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[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-(2-(2-(dimethylamino)ethoxyl)-4-methoxy-5-(7-(1-methyl-1H-pyrazol-4-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311838
N-[5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122474709
N-[5-[[7-(3-fluorophenyl)imidazo[5,1-f][1,2,4]triazin-2-yl]amino]-4-methoxy-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475028
N-[2-[2-(dimethylamino)ethoxy]-5-[[7-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 122475623
(E)-3-chloro-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-5-[[4-[1-(2-fluoroethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(2-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;(E)-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4,4,4-trifluorobut-2-enamide
CID 157375358
N-[5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide;N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
CID 157476128
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
N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;7-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,1-f][1,2,4]triazin-2-one;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
CID 160175919
N-[2-[2-(dimethylamino)ethoxy]-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
CID 138508596
N-[2-[2-(dimethylamino)ethoxy]-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
CID 138508605
N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindazol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 157469060
N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide;N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]prop-2-enamide
CID 158478955

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 159012358) is N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[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-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is C=CC(=O)Nc1cc(N)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(OC)cc1OCCN(C)C.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1OCCN(C)C.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1.
What is the InChIKey of N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is JSQPUJPKZLLFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3.C19H29N3O5.C14H21N3O3.C11H8F3N5O3S/c1-6-23(33)27-19-11-18(21(34-5)12-22(19)35-10-9-30(2)3)28-24-25-14-17-7-8-20(32(17)29-24)16-13-26-31(4)15-16;1-8-17(23)20-14-11-13(21-18(24)27-19(2,3)4)15(25-7)12-16(14)26-10-9-22(5)6;1-5-14(18)16-11-8-10(15)12(19-4)9-13(11)20-7-6-17(2)3;1-18-6-7(4-16-18)9-3-2-8-5-15-10(17-19(8)9)22-23(20,21)11(12,13)14/h6-8,11-15H,1,9-10H2,2-5H3,(H,27,33)(H,28,29);8,11-12H,1,9-10H2,2-7H3,(H,20,23)(H,21,24);5,8-9H,1,6-7,15H2,2-4H3,(H,16,18);2-6H,1H3.
What are the key properties of N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 1482.62 g/mol, XLogP of 8.75, 28 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide;tert-butyl N-[4-[2-(dimethylamino)ethoxy]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]prop-2-enamide;[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159012358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).