2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride

C56H71ClF6N16O6 — CID 158818453

IUPAC2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2C(C)(C)O)n1
InChIInChI=1S/C28H35F3N8O3.C25H33F3N8O2.C3H3ClO/c1-8-24(40)34-20-14-21(23(42-7)15-22(20)39(6)12-11-38(4)5)36-26-33-16-32-25(37-26)35-19-10-9-17(28(29,30)31)13-18(19)27(2,3)41;1-24(2,37)16-11-15(25(26,27)28)7-8-18(16)32-22-30-14-31-23(34-22)33-19-12-17(29)20(13-21(19)38-6)36(5)10-9-35(3)4;1-2-3(4)5/h8-10,13-16,41H,1,11-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37);7-8,11-14,37H,9-10,29H2,1-6H3,(H2,30,31,32,33,34);2H,1H2
InChIKeyIVOIXJJMAUKFNI-UHFFFAOYSA-N
MW1213.73 g/mol
LogP9.87
Rot. Bonds23

About 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride

2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 158818453) has the molecular formula C56H71ClF6N16O6 and a molecular weight of 1213.73 g/mol. Its IUPAC name is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID158818453
Molecular FormulaC56H71ClF6N16O6
Molecular Weight1213.73 g/mol
Exact Mass1212.53
IUPAC Name2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2C(C)(C)O)n1
InChIInChI=1S/C28H35F3N8O3.C25H33F3N8O2.C3H3ClO/c1-8-24(40)34-20-14-21(23(42-7)15-22(20)39(6)12-11-38(4)5)36-26-33-16-32-25(37-26)35-19-10-9-17(28(29,30)31)13-18(19)27(2,3)41;1-24(2,37)16-11-15(25(26,27)28)7-8-18(16)32-22-30-14-31-23(34-22)33-19-12-17(29)20(13-21(19)38-6)36(5)10-9-35(3)4;1-2-3(4)5/h8-10,13-16,41H,1,11-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37);7-8,11-14,37H,9-10,29H2,1-6H3,(H2,30,31,32,33,34);2H,1H2
InChIKeyIVOIXJJMAUKFNI-UHFFFAOYSA-N
XLogP9.87
TPSA269.53 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.73
LogP ≤ 59.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[5-[[4-[5-cyclopropyl-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377675
N-[5-[[4-[4-chloro-3,5-difluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377678
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 139377679
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377682
N-[5-[[4-[4-cyclopropyl-5-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377687
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
CID 139377693
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]phenyl]prop-2-enamide
CID 139377695
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377696
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377704
N-[5-[[4-[5-chloro-4-fluoro-2-(1-hydroxycyclobutyl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 139377714
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxy-2-[methyl(2-piperidin-1-ylethyl)amino]phenyl]prop-2-enamide
CID 139377722
N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 139377739

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride (CID 158818453) is 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cc(Nc2ncnc(Nc3ccc(C(F)(F)F)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncnc(Nc2ccc(C(F)(F)F)cc2C(C)(C)O)n1.
What is the InChIKey of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is IVOIXJJMAUKFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N8O3.C25H33F3N8O2.C3H3ClO/c1-8-24(40)34-20-14-21(23(42-7)15-22(20)39(6)12-11-38(4)5)36-26-33-16-32-25(37-26)35-19-10-9-17(28(29,30)31)13-18(19)27(2,3)41;1-24(2,37)16-11-15(25(26,27)28)7-8-18(16)32-22-30-14-31-23(34-22)33-19-12-17(29)20(13-21(19)38-6)36(5)10-9-35(3)4;1-2-3(4)5/h8-10,13-16,41H,1,11-12H2,2-7H3,(H,34,40)(H2,32,33,35,36,37);7-8,11-14,37H,9-10,29H2,1-6H3,(H2,30,31,32,33,34);2H,1H2.
What are the key properties of 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride?
2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1213.73 g/mol, XLogP of 9.87, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-5-(trifluoromethyl)phenyl]propan-2-ol;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[2-(2-hydroxypropan-2-yl)-4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 158818453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).