tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C164H172F10N42O20 — CID 158888781

IUPACtert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2OC)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1
InChIInChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.C20H20N6O3.2C19H22FN5O2.C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;1-4-17(27)23-13-6-5-7-14(10-13)24-19-16(28-2)12-22-20(26-19)25-15-8-9-18(29-3)21-11-15;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;;2*14-;13-;/m....100./s1
InChIKeyJDYOBCWRHUEUHO-MOZCJAGDSA-N
MW3241.43 g/mol
LogP29.63
Rot. Bonds57

About tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158888781) has the molecular formula C164H172F10N42O20 and a molecular weight of 3241.43 g/mol. Its IUPAC name is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Nametert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158888781
Molecular FormulaC164H172F10N42O20
Molecular Weight3241.43 g/mol
Exact Mass3239.36
IUPAC Nametert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2OC)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1
InChIInChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.C20H20N6O3.2C19H22FN5O2.C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;1-4-17(27)23-13-6-5-7-14(10-13)24-19-16(28-2)12-22-20(26-19)25-15-8-9-18(29-3)21-11-15;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;;2*14-;13-;/m....100./s1
InChIKeyJDYOBCWRHUEUHO-MOZCJAGDSA-N
XLogP29.63
TPSA732.81 Ų
H-Bond Donors18
H-Bond Acceptors55
Rotatable Bonds57
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003241.43
LogP ≤ 529.63
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158888781) is tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=C(C)C(=O)c1cccc(Nc2nc(Nc3cccc(OC(F)(F)F)c3)ncc2F)c1.C=CC(=O)N1CCC(Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3ccc(OC)nc3)ncc2F)C1.C=CC(=O)N1CCC[C@H](Nc2nc(Nc3cccc(OC)c3)ncc2F)C1.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OC)nc4)ncc3F)cc21.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC)nc3)ncc2OC)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCCC(=O)OC(C)(C)C)cc3)ncc2F)c1.
What is the InChIKey of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is JDYOBCWRHUEUHO-MOZCJAGDSA-N. The full InChI is InChI=1S/C28H32FN5O4.C21H16F4N4O2.C21H19FN6O3.C20H20N6O3.2C19H22FN5O2.C18H21FN6O2.C18H20FN5O2/c1-5-24(35)31-20-9-8-10-21(17-20)32-26-23(29)18-30-27(34-26)33-19-12-14-22(15-13-19)37-16-7-6-11-25(36)38-28(2,3)4;1-12(2)18(30)13-5-3-6-14(9-13)27-19-17(22)11-26-20(29-19)28-15-7-4-8-16(10-15)31-21(23,24)25;1-3-19(29)28-8-9-31-17-6-4-13(10-16(17)28)25-20-15(22)12-24-21(27-20)26-14-5-7-18(30-2)23-11-14;1-4-17(27)23-13-6-5-7-14(10-13)24-19-16(28-2)12-22-20(26-19)25-15-8-9-18(29-3)21-11-15;2*1-3-17(26)25-9-5-7-14(12-25)22-18-16(20)11-21-19(24-18)23-13-6-4-8-15(10-13)27-2;1-3-16(26)25-8-4-5-13(11-25)22-17-14(19)10-21-18(24-17)23-12-6-7-15(27-2)20-9-12;1-3-16(25)24-8-7-13(11-24)21-17-15(19)10-20-18(23-17)22-12-5-4-6-14(9-12)26-2/h5,8-10,12-15,17-18H,1,6-7,11,16H2,2-4H3,(H,31,35)(H2,30,32,33,34);3-11H,1H2,2H3,(H2,26,27,28,29);3-7,10-12H,1,8-9H2,2H3,(H2,24,25,26,27);4-12H,1H2,2-3H3,(H,23,27)(H2,22,24,25,26);2*3-4,6,8,10-11,14H,1,5,7,9,12H2,2H3,(H2,21,22,23,24);3,6-7,9-10,13H,1,4-5,8,11H2,2H3,(H2,21,22,23,24);3-6,9-10,13H,1,7-8,11H2,2H3,(H2,20,21,22,23)/t;;;;2*14-;13-;/m....100./s1.
What are the key properties of tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3241.43 g/mol, XLogP of 29.63, 57 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;1-[(3R)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;1-[(3S)-3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one;N-[3-[[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158888781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).