(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

C64H77F3N16O7S — CID 166694470

IUPAC(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)N(C)C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc2c(c1)c(-c1ccnc(Nc3cc(NC(=O)/C=C/CN(C)C)c(N(C)CCN(C)C)cc3OC)n1)cn2C1CC1
InChIInChI=1S/C64H77F3N16O7S/c1-14-59(84)70-49-32-52(74-63-69-36-47(64(65,66)67)61(75-63)46-39-83(91(86,87)78(6)7)54-31-42(88-11)20-21-43(46)54)58(90-13)34-55(49)81(10)29-27-79(8)37-40-17-22-53-44(30-40)45(38-82(53)41-18-19-41)48-23-24-68-62(72-48)73-51-33-50(71-60(85)16-15-25-76(2)3)56(35-57(51)89-12)80(9)28-26-77(4)5/h14-17,20-24,30-36,38-39,41H,1,18-19,25-29,37H2,2-13H3,(H,70,84)(H,71,85)(H,68,72,73)(H,69,74,75)/b16-15+
InChIKeyCAIUMVYGBVMXCD-FOCLMDBBSA-N
MW1271.49 g/mol
LogP9.78
Rot. Bonds28

About (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166694470) has the molecular formula C64H77F3N16O7S and a molecular weight of 1271.49 g/mol. Its IUPAC name is (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID166694470
Molecular FormulaC64H77F3N16O7S
Molecular Weight1271.49 g/mol
Exact Mass1270.58
IUPAC Name(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)N(C)C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc2c(c1)c(-c1ccnc(Nc3cc(NC(=O)/C=C/CN(C)C)c(N(C)CCN(C)C)cc3OC)n1)cn2C1CC1
InChIInChI=1S/C64H77F3N16O7S/c1-14-59(84)70-49-32-52(74-63-69-36-47(64(65,66)67)61(75-63)46-39-83(91(86,87)78(6)7)54-31-42(88-11)20-21-43(46)54)58(90-13)34-55(49)81(10)29-27-79(8)37-40-17-22-53-44(30-40)45(38-82(53)41-18-19-41)48-23-24-68-62(72-48)73-51-33-50(71-60(85)16-15-25-76(2)3)56(35-57(51)89-12)80(9)28-26-77(4)5/h14-17,20-24,30-36,38-39,41H,1,18-19,25-29,37H2,2-13H3,(H,70,84)(H,71,85)(H,68,72,73)(H,69,74,75)/b16-15+
InChIKeyCAIUMVYGBVMXCD-FOCLMDBBSA-N
XLogP9.78
TPSA224.95 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.49
LogP ≤ 59.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(oxetan-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280058
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 121280114
N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[methyl(2-methylsulfanylethyl)amino]phenyl]prop-2-enamide
CID 162676308
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
N-[5-[[5-chloro-4-(6-methoxy-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-cyclopropyl-6-methoxyindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethenyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methoxy-3H-inden-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 158371205
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
4-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-6-carboxamide
CID 137437426
N-[5-[[5-cyano-4-(5-cyano-1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(7-cyano-1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5,6-dimethoxyindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[5-cyano-4-(1-cyclopropyl-5-fluoro-6-methoxyindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167653912
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-ethyl-1-methylindol-4-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 159475890
CID 170567939
CID 170567939
CID 145016786
CID 145016786
N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 121280077

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (CID 166694470) is (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)N(C)C)c4cc(OC)ccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc2c(c1)c(-c1ccnc(Nc3cc(NC(=O)/C=C/CN(C)C)c(N(C)CCN(C)C)cc3OC)n1)cn2C1CC1.
What is the InChIKey of (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is CAIUMVYGBVMXCD-FOCLMDBBSA-N. The full InChI is InChI=1S/C64H77F3N16O7S/c1-14-59(84)70-49-32-52(74-63-69-36-47(64(65,66)67)61(75-63)46-39-83(91(86,87)78(6)7)54-31-42(88-11)20-21-43(46)54)58(90-13)34-55(49)81(10)29-27-79(8)37-40-17-22-53-44(30-40)45(38-82(53)41-18-19-41)48-23-24-68-62(72-48)73-51-33-50(71-60(85)16-15-25-76(2)3)56(35-57(51)89-12)80(9)28-26-77(4)5/h14-17,20-24,30-36,38-39,41H,1,18-19,25-29,37H2,2-13H3,(H,70,84)(H,71,85)(H,68,72,73)(H,69,74,75)/b16-15+.
What are the key properties of (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1271.49 g/mol, XLogP of 9.78, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[[4-[1-cyclopropyl-5-[[2-[4-[[4-[1-(dimethylsulfamoyl)-6-methoxyindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-methyl-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]indol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166694470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).