1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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

C90H88F7N19O8 — CID 161133866

IUPAC1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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
SMILESC#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.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.C18H20FN5O/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;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/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);2-7,12,14H,1,8-11H2,(H2,20,21,22,23)
InChIKeyUMNRTQUQYCDSBK-UHFFFAOYSA-N
MW1696.80 g/mol
LogP18.69
Rot. Bonds31

About 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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

1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 161133866) has the molecular formula C90H88F7N19O8 and a molecular weight of 1696.80 g/mol. Its IUPAC name is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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.

Molecular Properties

Compound Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 CID161133866
Molecular FormulaC90H88F7N19O8
Molecular Weight1696.80 g/mol
Exact Mass1695.70
IUPAC Name1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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
SMILESC#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.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.C18H20FN5O/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;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/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);2-7,12,14H,1,8-11H2,(H2,20,21,22,23)
InChIKeyUMNRTQUQYCDSBK-UHFFFAOYSA-N
XLogP18.69
TPSA323.07 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001696.80
LogP ≤ 518.69
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

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 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 with MolForge

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Related Compounds

1-[3-[[2-[3-[2-(Dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 59174332
US8653087, III-529
CID 68036358
N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11157546
N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11445341
N-[3-[7-(ethylamino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 11456170
4-methyl-N-[3-(2-piperidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
CID 11505164
N-[3-methoxy-5-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 11786434
4-methyl-N-(3-(2-(4-methylpiperazin-1-yl)ethoxy)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 58588084
4-methyl-N-[3-(2-piperazin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
CID 58588363
Tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 58588469
4-methyl-N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzamide
CID 58588532
N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 59711834

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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?
The IUPAC name of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 (CID 161133866) is 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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.
What is the SMILES notation for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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?
The canonical SMILES for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 is C#CCOc1cccc(Nc2ncc(F)c(Nc3cccc(C(=O)C=C(C)C)c3)n2)c1.C=CC(=O)N1CCC(Nc2nc(Nc3ccccc3)ncc2F)CC1.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 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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?
The InChIKey is UMNRTQUQYCDSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3.C24H21FN4O2.C22H18F4N4O2.C18H20FN5O/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;1-2-16(25)24-10-8-14(9-11-24)21-17-15(19)12-20-18(23-17)22-13-6-4-3-5-7-13/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);2-7,12,14H,1,8-11H2,(H2,20,21,22,23).
What are the key properties of 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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?
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 1696.80 g/mol, XLogP of 18.69, 31 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]piperidin-1-yl]prop-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 is sourced from PubChem (CID 161133866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).