N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C84H78F8N22O7 — CID 158167821

IUPACN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeyFXBHLCHKZLUIEY-UHFFFAOYSA-N
MW1659.68 g/mol
LogP17.70
Rot. Bonds31

About N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158167821) has the molecular formula C84H78F8N22O7 and a molecular weight of 1659.68 g/mol. Its IUPAC name is N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158167821
Molecular FormulaC84H78F8N22O7
Molecular Weight1659.68 g/mol
Exact Mass1658.63
IUPAC NameN-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,22,26)(H2,21,23,24,25)
InChIKeyFXBHLCHKZLUIEY-UHFFFAOYSA-N
XLogP17.70
TPSA359.58 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001659.68
LogP ≤ 517.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341660
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341661
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341662
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-(4-phenylmethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341663
4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
CID 57335955
N-(3-((2-((2-methoxy-4-(4-morpholinopiperidin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 91972029
N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 145970163
1-[4-[4-[[2-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenylmethoxyphenyl]piperazin-1-yl]ethanone
CID 72546960
1-[4-[4-[[2-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-ethoxyphenyl]piperazin-1-yl]ethanone
CID 118105656
4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-methoxyphenyl]-N-ethylpiperazine-1-carboxamide
CID 118105678
1-[4-[3-Methoxy-4-[[4-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118105701
1-[4-[3-Methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118105720

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158167821) is N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccnc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is FXBHLCHKZLUIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2.C22H20F3N5O2.C21H18F3N5O2.C18H15FN6O/c1-4-21(31)26-16-7-5-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-6-10-19(14-18)32-12-11-30(2)3;1-3-19(31)26-12-14-7-9-15(10-8-14)28-20-18(22(23,24)25)13-27-21(30-20)29-16-5-4-6-17(11-16)32-2;1-3-18(30)26-13-7-9-14(10-8-13)27-19-17(21(22,23)24)12-25-20(29-19)28-15-5-4-6-16(11-15)31-2;1-2-16(26)22-12-5-3-6-13(9-12)23-17-15(19)11-21-18(25-17)24-14-7-4-8-20-10-14/h4-10,13-15H,1,11-12H2,2-3H3,(H,26,31)(H2,25,27,28,29);3-11,13H,1,12H2,2H3,(H,26,31)(H2,27,28,29,30);3-12H,1H2,2H3,(H,26,30)(H2,25,27,28,29);2-11H,1H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1659.68 g/mol, XLogP of 17.70, 31 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;N-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158167821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).