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

C51H59F3N18O7S — CID 157476128

IUPACN-[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
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCN(C)CC1.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C25H29N9O2.C15H22N4O2.C11H8F3N5O3S/c1-5-24(35)28-19-12-20(23(36-4)13-22(19)33-10-8-31(2)9-11-33)29-25-26-15-18-6-7-21(34(18)30-25)17-14-27-32(3)16-17;1-4-15(20)17-12-9-11(16)14(21-3)10-13(12)19-7-5-18(2)6-8-19;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/h5-7,12-16H,1,8-11H2,2-4H3,(H,28,35)(H,29,30);4,9-10H,1,5-8,16H2,2-3H3,(H,17,20);2-6H,1H3
InChIKeyBVPNGOGZDGKWJD-UHFFFAOYSA-N
MW1125.21 g/mol
LogP5.27
Rot. Bonds14

About 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

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 (PubChem CID 157476128) has the molecular formula C51H59F3N18O7S and a molecular weight of 1125.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157476128
Molecular FormulaC51H59F3N18O7S
Molecular Weight1125.21 g/mol
Exact Mass1124.45
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(N)c(OC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCN(C)CC1.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C25H29N9O2.C15H22N4O2.C11H8F3N5O3S/c1-5-24(35)28-19-12-20(23(36-4)13-22(19)33-10-8-31(2)9-11-33)29-25-26-15-18-6-7-21(34(18)30-25)17-14-27-32(3)16-17;1-4-15(20)17-12-9-11(16)14(21-3)10-13(12)19-7-5-18(2)6-8-19;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/h5-7,12-16H,1,8-11H2,2-4H3,(H,28,35)(H,29,30);4,9-10H,1,5-8,16H2,2-3H3,(H,17,20);2-6H,1H3
InChIKeyBVPNGOGZDGKWJD-UHFFFAOYSA-N
XLogP5.27
TPSA267.06 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.21
LogP ≤ 55.27
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-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 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
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CID 163203547
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
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171108026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(N)c(OC)cc1N1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnn(C)c4)n3n2)c(OC)cc1N1CCN(C)CC1.Cn1cc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1.
What is the InChIKey of 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?
The InChIKey is BVPNGOGZDGKWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O2.C15H22N4O2.C11H8F3N5O3S/c1-5-24(35)28-19-12-20(23(36-4)13-22(19)33-10-8-31(2)9-11-33)29-25-26-15-18-6-7-21(34(18)30-25)17-14-27-32(3)16-17;1-4-15(20)17-12-9-11(16)14(21-3)10-13(12)19-7-5-18(2)6-8-19;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/h5-7,12-16H,1,8-11H2,2-4H3,(H,28,35)(H,29,30);4,9-10H,1,5-8,16H2,2-3H3,(H,17,20);2-6H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1125.21 g/mol, XLogP of 5.27, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157476128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).