N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one

C146H157ClF6N34O13 — CID 157153940

IUPACN-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1
InChIInChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H29FN6O3.C24H25FN6O2.C18H18ClFN4O2/c1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-2-21(32)31-11-4-7-18(16-31)27-23-20(25)15-26-24(29-23)28-17-6-3-8-19(14-17)34-13-12-30-10-5-9-22(30)33;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);2-3,6,8,14-15,18H,1,4-5,7,9-13,16H2,(H2,26,27,28,29);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t;;;18-;;14-/m...1.1/s1
InChIKeyALOWAWKWADKFRU-DPLWGMENSA-N
MW2745.53 g/mol
LogP25.46
Rot. Bonds48

About N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one

N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 157153940) has the molecular formula C146H157ClF6N34O13 and a molecular weight of 2745.53 g/mol. Its IUPAC name is N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound NameN-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID157153940
Molecular FormulaC146H157ClF6N34O13
Molecular Weight2745.53 g/mol
Exact Mass2743.23
IUPAC NameN-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one
SMILESC=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1
InChIInChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H29FN6O3.C24H25FN6O2.C18H18ClFN4O2/c1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-2-21(32)31-11-4-7-18(16-31)27-23-20(25)15-26-24(29-23)28-17-6-3-8-19(14-17)34-13-12-30-10-5-9-22(30)33;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);2-3,6,8,14-15,18H,1,4-5,7,9-13,16H2,(H2,26,27,28,29);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t;;;18-;;14-/m...1.1/s1
InChIKeyALOWAWKWADKFRU-DPLWGMENSA-N
XLogP25.46
TPSA532.68 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002745.53
LogP ≤ 525.46
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one (CID 157153940) is N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OCCN4CCCC4=O)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3cccc(Cl)c3)ncc2F)C1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CN5CCC4CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC45CCN(CC4)CC5)cc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC45CCN(CC4)CC5)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is ALOWAWKWADKFRU-DPLWGMENSA-N. The full InChI is InChI=1S/2C27H29FN6O2.C26H27FN6O2.C24H29FN6O3.C24H25FN6O2.C18H18ClFN4O2/c1-2-24(35)30-19-5-3-6-20(15-19)31-25-23(28)17-29-26(33-25)32-21-7-4-8-22(16-21)36-18-27-9-12-34(13-10-27)14-11-27;1-2-24(35)30-20-4-3-5-21(16-20)31-25-23(28)17-29-26(33-25)32-19-6-8-22(9-7-19)36-18-27-10-13-34(14-11-27)15-12-27;1-2-24(34)29-19-4-3-5-20(14-19)30-25-22(27)15-28-26(32-25)31-18-6-8-21(9-7-18)35-23-16-33-12-10-17(23)11-13-33;1-2-21(32)31-11-4-7-18(16-31)27-23-20(25)15-26-24(29-23)28-17-6-3-8-19(14-17)34-13-12-30-10-5-9-22(30)33;1-2-22(32)27-19-4-3-5-20(14-19)28-23-21(25)15-26-24(30-23)29-18-8-6-17(7-9-18)16-31-10-12-33-13-11-31;1-2-16(25)24-8-4-7-14(11-24)26-17-15(20)10-21-18(23-17)22-13-6-3-5-12(19)9-13/h2-8,15-17H,1,9-14,18H2,(H,30,35)(H2,29,31,32,33);2-9,16-17H,1,10-15,18H2,(H,30,35)(H2,29,31,32,33);2-9,14-15,17,23H,1,10-13,16H2,(H,29,34)(H2,28,30,31,32);2-3,6,8,14-15,18H,1,4-5,7,9-13,16H2,(H2,26,27,28,29);2-9,14-15H,1,10-13,16H2,(H,27,32)(H2,26,28,29,30);2-3,5-6,9-10,14H,1,4,7-8,11H2,(H,21,22,23)/t;;;18-;;14-/m...1.1/s1.
What are the key properties of N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one?
N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 2745.53 g/mol, XLogP of 25.46, 48 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-4-ylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[2-[3-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 157153940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).