N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C114H121F5N26O18S — CID 157239532

IUPACN-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C24H31FN6O3.C24H24FN5O4.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-22(32)31-8-4-6-19(17-31)27-23-21(25)16-26-24(29-23)28-18-5-3-7-20(15-18)34-14-11-30-9-12-33-13-10-30;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-3,5,7,15-16,19H,1,4,6,8-14,17H2,(H2,26,27,28,29);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t19-;;;;/m1..../s1
InChIKeyAVASBFZYHNIRLN-MXFMKSRJSA-N
MW2270.44 g/mol
LogP19.24
Rot. Bonds46

About N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157239532) has the molecular formula C114H121F5N26O18S and a molecular weight of 2270.44 g/mol. Its IUPAC name is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157239532
Molecular FormulaC114H121F5N26O18S
Molecular Weight2270.44 g/mol
Exact Mass2268.90
IUPAC NameN-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1
InChIInChI=1S/C24H31FN6O3.C24H24FN5O4.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-22(32)31-8-4-6-19(17-31)27-23-21(25)16-26-24(29-23)28-18-5-3-7-20(15-18)34-14-11-30-9-12-33-13-10-30;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-3,5,7,15-16,19H,1,4,6,8-14,17H2,(H2,26,27,28,29);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t19-;;;;/m1..../s1
InChIKeyAVASBFZYHNIRLN-MXFMKSRJSA-N
XLogP19.24
TPSA516.03 Ų
H-Bond Donors13
H-Bond Acceptors39
Rotatable Bonds46
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002270.44
LogP ≤ 519.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1039

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-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157239532) is N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCOCC4)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCOC)cc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)c(OC)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AVASBFZYHNIRLN-MXFMKSRJSA-N. The full InChI is InChI=1S/C24H31FN6O3.C24H24FN5O4.C23H24FN5O4S.C22H22FN5O4.C21H20FN5O3/c1-2-22(32)31-8-4-6-19(17-31)27-23-21(25)16-26-24(29-23)28-18-5-3-7-20(15-18)34-14-11-30-9-12-33-13-10-30;1-3-22(31)30-10-11-34-21-9-6-17(14-20(21)30)27-23-19(25)15-26-24(29-23)28-16-4-7-18(8-5-16)33-13-12-32-2;1-3-21(30)26-16-7-4-8-17(13-16)27-22-20(24)15-25-23(29-22)28-18-9-5-10-19(14-18)33-11-6-12-34(2,31)32;1-5-19(29)25-13-7-6-8-14(9-13)26-21-16(23)12-24-22(28-21)27-15-10-17(30-2)20(32-4)18(11-15)31-3;1-4-19(28)24-13-6-5-7-14(10-13)25-20-16(22)12-23-21(27-20)26-15-8-9-17(29-2)18(11-15)30-3/h2-3,5,7,15-16,19H,1,4,6,8-14,17H2,(H2,26,27,28,29);3-9,14-15H,1,10-13H2,2H3,(H2,26,27,28,29);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,26,30)(H2,25,27,28,29);5-12H,1H2,2-4H3,(H,25,29)(H2,24,26,27,28);4-12H,1H2,2-3H3,(H,24,28)(H2,23,25,26,27)/t19-;;;;/m1..../s1.
What are the key properties of N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2270.44 g/mol, XLogP of 19.24, 46 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;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-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157239532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).