N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

C117H115ClF9N23O15 — CID 158503018

IUPACN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=C(CC)C(=O)c1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F
InChIInChI=1S/C24H24F2N6O3.2C24H24F2N4O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3;1-4-15(2)22(31)16-5-7-17(8-6-16)28-23-20(26)14-27-24(30-23)29-18-9-10-21(19(25)13-18)33-12-11-32-3;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30);5-10,13-14H,2,4,11-12H2,1,3H3,(H2,27,28,29,30);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t17-,18+;;;;/m0..../s1
InChIKeyHKCYNFJAJYYBMC-IGEOGUOMSA-N
MW2289.79 g/mol
LogP24.23
Rot. Bonds50

About N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one

N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (PubChem CID 158503018) has the molecular formula C117H115ClF9N23O15 and a molecular weight of 2289.79 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
PubChem CID158503018
Molecular FormulaC117H115ClF9N23O15
Molecular Weight2289.79 g/mol
Exact Mass2287.85
IUPAC NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=C(CC)C(=O)c1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F
InChIInChI=1S/C24H24F2N6O3.2C24H24F2N4O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3;1-4-15(2)22(31)16-5-7-17(8-6-16)28-23-20(26)14-27-24(30-23)29-18-9-10-21(19(25)13-18)33-12-11-32-3;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30);5-10,13-14H,2,4,11-12H2,1,3H3,(H2,27,28,29,30);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t17-,18+;;;;/m0..../s1
InChIKeyHKCYNFJAJYYBMC-IGEOGUOMSA-N
XLogP24.23
TPSA473.94 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds50
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002289.79
LogP ≤ 524.23
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one (CID 158503018) is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)c1.C=C(CC)C(=O)c1ccc(Nc2nc(Nc3ccc(OCCOC)c(F)c3)ncc2F)cc1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC[C@@H]4C[C@@H](O)CN4)c(F)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)cc1F.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is HKCYNFJAJYYBMC-IGEOGUOMSA-N. The full InChI is InChI=1S/C24H24F2N6O3.2C24H24F2N4O3.C23H22F2N4O3.C22H21ClFN5O3/c1-2-22(34)29-14-4-3-5-15(8-14)30-23-20(26)12-28-24(32-23)31-16-6-7-21(19(25)10-16)35-13-17-9-18(33)11-27-17;1-15(2)11-21(31)16-5-4-6-17(12-16)28-23-20(26)14-27-24(30-23)29-18-7-8-22(19(25)13-18)33-10-9-32-3;1-4-15(2)22(31)16-5-7-17(8-6-16)28-23-20(26)14-27-24(30-23)29-18-9-10-21(19(25)13-18)33-12-11-32-3;1-14(2)21(30)15-5-4-6-16(11-15)27-22-19(25)13-26-23(29-22)28-17-7-8-20(18(24)12-17)32-10-9-31-3;1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h2-8,10,12,17-18,27,33H,1,9,11,13H2,(H,29,34)(H2,28,30,31,32);4-8,11-14H,9-10H2,1-3H3,(H2,27,28,29,30);5-10,13-14H,2,4,11-12H2,1,3H3,(H2,27,28,29,30);4-8,11-13H,1,9-10H2,2-3H3,(H2,26,27,28,29);3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)/t17-,18+;;;;/m0..../s1.
What are the key properties of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one?
N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 2289.79 g/mol, XLogP of 24.23, 50 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylidenebutan-1-one;1-[3-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 158503018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).