N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C89H81F8N21O12 — CID 158584163

IUPACN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C23H21F4N5O3.C23H21FN6O3.C22H21F2N5O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-3-20(30)26-14-4-6-15(7-5-14)27-21-18(24)13-25-22(29-21)28-16-8-9-19(17(23)12-16)32-11-10-31-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyHTPQVVCYHVHZEO-UHFFFAOYSA-N
MW1788.75 g/mol
LogP17.79
Rot. Bonds36

About N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158584163) has the molecular formula C89H81F8N21O12 and a molecular weight of 1788.75 g/mol. Its IUPAC name is N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158584163
Molecular FormulaC89H81F8N21O12
Molecular Weight1788.75 g/mol
Exact Mass1787.62
IUPAC NameN-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIInChI=1S/C23H21F4N5O3.C23H21FN6O3.C22H21F2N5O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-3-20(30)26-14-4-6-15(7-5-14)27-21-18(24)13-25-22(29-21)28-16-8-9-19(17(23)12-16)32-11-10-31-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27)
InChIKeyHTPQVVCYHVHZEO-UHFFFAOYSA-N
XLogP17.79
TPSA413.39 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.75
LogP ≤ 517.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[[5-fluoro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989547
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174325
N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174428
2-[3-[[4-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
CID 22060652
2-[3-[[4-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-1-morpholin-4-ylethanone
CID 22061111
2-[3-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]phenyl]imino-N-(morpholin-4-ylmethylidene)acetamide
CID 66760736
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;ethane;N-[4-[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 145025640
4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide;N-[3-[[2-[2-methoxy-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;methyl 4-[3-methoxy-4-[[5-methyl-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 157596740
acetic acid;tert-butyl N-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]carbamate;tert-butyl N-[3-[[5-fluoro-2-[3-hydroxy-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]carbamate;tert-butyl N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)-3-phenylmethoxyanilino]pyrimidin-4-yl]amino]phenyl]carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157665702
N-[[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;N-[3-[[2-[3,4-bis(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
CID 157717585
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(4-propanoylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157844570
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157945611

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158584163) is N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C#N)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1.
What is the InChIKey of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HTPQVVCYHVHZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3.C23H21FN6O3.C22H21F2N5O3.C21H18FN5O3/c1-3-20(33)29-14-5-4-6-15(11-14)30-21-17(23(25,26)27)13-28-22(32-21)31-16-7-8-19(18(24)12-16)35-10-9-34-2;1-3-21(31)27-16-5-4-6-17(11-16)28-22-15(13-25)14-26-23(30-22)29-18-7-8-20(19(24)12-18)33-10-9-32-2;1-3-20(30)26-14-4-6-15(7-5-14)27-21-18(24)13-25-22(29-21)28-16-8-9-19(17(23)12-16)32-11-10-31-2;1-2-19(28)24-13-4-3-5-14(10-13)25-20-16(22)12-23-21(27-20)26-15-6-7-17-18(11-15)30-9-8-29-17/h3-8,11-13H,1,9-10H2,2H3,(H,29,33)(H2,28,30,31,32);3-8,11-12,14H,1,9-10H2,2H3,(H,27,31)(H2,26,28,29,30);3-9,12-13H,1,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-7,10-12H,1,8-9H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1788.75 g/mol, XLogP of 17.79, 36 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyano-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158584163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).