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

C49H63F3N14O7S — CID 158985542

IUPACN-[5-amino-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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(Nc2ncc3ccc(C)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C24H31N7O2.C17H26N4O2.C8H6F3N3O3S/c1-6-23(32)26-19-13-20(27-24-25-15-18-8-7-16(2)31(18)28-24)22(33-5)14-21(19)30-11-9-17(10-12-30)29(3)4;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;1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,26,32)(H,27,28);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);2-4H,1H3
InChIKeyJPNIFZWIJCUJDL-UHFFFAOYSA-N
MW1049.19 g/mol
LogP6.64
Rot. Bonds14

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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (PubChem CID 158985542) has the molecular formula C49H63F3N14O7S and a molecular weight of 1049.19 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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
PubChem CID158985542
Molecular FormulaC49H63F3N14O7S
Molecular Weight1049.19 g/mol
Exact Mass1048.47
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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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(Nc2ncc3ccc(C)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C24H31N7O2.C17H26N4O2.C8H6F3N3O3S/c1-6-23(32)26-19-13-20(27-24-25-15-18-8-7-16(2)31(18)28-24)22(33-5)14-21(19)30-11-9-17(10-12-30)29(3)4;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;1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,26,32)(H,27,28);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);2-4H,1H3
InChIKeyJPNIFZWIJCUJDL-UHFFFAOYSA-N
XLogP6.64
TPSA231.42 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.19
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141489625
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)(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-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(7-(pyridin-3-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311764
N-(5(7-cyclohexenyl-pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide
CID 130311765
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(7-(1-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[1,2-f][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311767
N-(5(7-cyclopropylpyrrolo[1,2-f][1,2,4]triazin-2-ylamino)-2-(4-(dimethylamino)piperidin-1-yl)-4-methoxyphenyl)acrylamide
CID 130311768
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxy-5-(5-methyl-7-(1-methyl-1H-pyrazol-4-yl)pyrrolo[1,2-F][1,2,4]triazin-2-ylamino)phenyl)acrylamide
CID 130311769

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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (CID 158985542) 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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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(Nc2ncc3ccc(C)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.Cc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12.
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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The InChIKey is JPNIFZWIJCUJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2.C17H26N4O2.C8H6F3N3O3S/c1-6-23(32)26-19-13-20(27-24-25-15-18-8-7-16(2)31(18)28-24)22(33-5)14-21(19)30-11-9-17(10-12-30)29(3)4;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;1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h6-8,13-15,17H,1,9-12H2,2-5H3,(H,26,32)(H,27,28);5,10-12H,1,6-9,18H2,2-4H3,(H,19,22);2-4H,1H3.
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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate has a molecular weight of 1049.19 g/mol, XLogP of 6.64, 14 rotatable bonds, 4 hydrogen bond donors, and 19 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-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide;(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158985542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).