N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

C72H68F6N14O7 — CID 157237752

IUPACN-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESC#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCOCC4)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O3.C24H21FN4O2.C22H18F4N4O2/c1-2-24(34)29-19-6-3-7-20(16-19)30-25-23(27)18-28-26(32-25)31-21-8-4-9-22(17-21)36-13-5-10-33-11-14-35-15-12-33;1-4-11-31-20-10-6-9-19(14-20)28-24-26-15-21(25)23(29-24)27-18-8-5-7-17(13-18)22(30)12-16(2)3;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h2-4,6-9,16-18H,1,5,10-15H2,(H,29,34)(H2,28,30,31,32);1,5-10,12-15H,11H2,2-3H3,(H2,26,27,28,29);3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyAUVKNYXEOZXANC-UHFFFAOYSA-N
MW1355.41 g/mol
LogP15.74
Rot. Bonds26

About N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one

N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (PubChem CID 157237752) has the molecular formula C72H68F6N14O7 and a molecular weight of 1355.41 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
PubChem CID157237752
Molecular FormulaC72H68F6N14O7
Molecular Weight1355.41 g/mol
Exact Mass1354.53
IUPAC NameN-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
SMILESC#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCOCC4)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1
InChIInChI=1S/C26H29FN6O3.C24H21FN4O2.C22H18F4N4O2/c1-2-24(34)29-19-6-3-7-20(16-19)30-25-23(27)18-28-26(32-25)31-21-8-4-9-22(17-21)36-13-5-10-33-11-14-35-15-12-33;1-4-11-31-20-10-6-9-19(14-20)28-24-26-15-21(25)23(29-24)27-18-8-5-7-17(13-18)22(30)12-16(2)3;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h2-4,6-9,16-18H,1,5,10-15H2,(H,29,34)(H2,28,30,31,32);1,5-10,12-15H,11H2,2-3H3,(H2,26,27,28,29);3-12H,1-2H3,(H2,27,28,29,30)
InChIKeyAUVKNYXEOZXANC-UHFFFAOYSA-N
XLogP15.74
TPSA252.92 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001355.41
LogP ≤ 515.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one with MolForge

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Related Compounds

3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108321
3-fluoro-N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137653208
US8653087, III-147
CID 68035843
US8653087, III-148
CID 68035844
US8653087, III-149
CID 68035845
US8653087, III-410
CID 68036188
US8653087, III-523
CID 68036347
N-[2-methyl-5-(3-morpholin-4-ylpropoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 145958727
US8653087, III-154
CID 46181740
1-[3-[[5-Fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 59174306
1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The IUPAC name of N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one (CID 157237752) is N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one.
What is the SMILES notation for N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The canonical SMILES for N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is C#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCCN4CCOCC4)c3)ncc2F)c1.CC(C)=CC(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
The InChIKey is AUVKNYXEOZXANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3.C24H21FN4O2.C22H18F4N4O2/c1-2-24(34)29-19-6-3-7-20(16-19)30-25-23(27)18-28-26(32-25)31-21-8-4-9-22(17-21)36-13-5-10-33-11-14-35-15-12-33;1-4-11-31-20-10-6-9-19(14-20)28-24-26-15-21(25)23(29-24)27-18-8-5-7-17(13-18)22(30)12-16(2)3;1-13(2)9-19(31)14-5-3-6-15(10-14)28-20-18(23)12-27-21(30-20)29-16-7-4-8-17(11-16)32-22(24,25)26/h2-4,6-9,16-18H,1,5,10-15H2,(H,29,34)(H2,28,30,31,32);1,5-10,12-15H,11H2,2-3H3,(H2,26,27,28,29);3-12H,1-2H3,(H2,27,28,29,30).
What are the key properties of N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one?
N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one has a molecular weight of 1355.41 g/mol, XLogP of 15.74, 26 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 157237752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).