N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C195H207F9N50O22S — CID 157460970

IUPACN-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1F.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCN(C)CC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(N4CCN(CCO)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CC[C@H](O)C4)c3)n2)cc1
InChIInChI=1S/C27H31FN6O4.C26H26FN7O3.C26H29FN6O2.2C25H28FN7O2.C22H21F2N5O3.C22H23FN6O4S.C22H21FN6O2/c1-37-14-15-38-23-9-7-19(8-10-23)32-27-29-17-24(28)26(33-27)31-21-5-2-4-20(16-21)30-25(36)6-3-12-34-13-11-22(35)18-34;1-18(17-34-12-4-11-29-34)25(35)31-21-6-3-5-20(15-21)30-24-23(27)16-28-26(33-24)32-19-7-9-22(10-8-19)37-14-13-36-2;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17;1-2-23(35)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)33-11-9-32(10-12-33)13-14-34;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32;1-2-19(30)26-14-5-3-6-15(11-14)27-21-18(23)13-25-22(29-21)28-16-9-10-20(24-12-16)31-17-7-4-8-17/h2-10,16-17,22,35H,11-15,18H2,1H3,(H,30,36)(H2,29,31,32,33);3-12,15-16H,1,13-14,17H2,2H3,(H,31,35)(H2,28,30,32,33);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32);2-8,15-17,34H,1,9-14H2,(H,28,35)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-3,5-6,9-13,17H,1,4,7-8H2,(H,26,30)(H2,25,27,28,29)/b6-3+;;;;;;;/t22-;;;;;;;/m0......./s1
InChIKeyBTXMJLQOOYCDEK-IHKYKVKRSA-N
MW3806.18 g/mol
LogP33.22
Rot. Bonds80

About N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 157460970) has the molecular formula C195H207F9N50O22S and a molecular weight of 3806.18 g/mol. Its IUPAC name is N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID157460970
Molecular FormulaC195H207F9N50O22S
Molecular Weight3806.18 g/mol
Exact Mass3803.62
IUPAC NameN-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1F.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCN(C)CC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(N4CCN(CCO)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CC[C@H](O)C4)c3)n2)cc1
InChIInChI=1S/C27H31FN6O4.C26H26FN7O3.C26H29FN6O2.2C25H28FN7O2.C22H21F2N5O3.C22H23FN6O4S.C22H21FN6O2/c1-37-14-15-38-23-9-7-19(8-10-23)32-27-29-17-24(28)26(33-27)31-21-5-2-4-20(16-21)30-25(36)6-3-12-34-13-11-22(35)18-34;1-18(17-34-12-4-11-29-34)25(35)31-21-6-3-5-20(15-21)30-24-23(27)16-28-26(33-24)32-19-7-9-22(10-8-19)37-14-13-36-2;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17;1-2-23(35)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)33-11-9-32(10-12-33)13-14-34;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32;1-2-19(30)26-14-5-3-6-15(11-14)27-21-18(23)13-25-22(29-21)28-16-9-10-20(24-12-16)31-17-7-4-8-17/h2-10,16-17,22,35H,11-15,18H2,1H3,(H,30,36)(H2,29,31,32,33);3-12,15-16H,1,13-14,17H2,2H3,(H,31,35)(H2,28,30,32,33);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32);2-8,15-17,34H,1,9-14H2,(H,28,35)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-3,5-6,9-13,17H,1,4,7-8H2,(H,26,30)(H2,25,27,28,29)/b6-3+;;;;;;;/t22-;;;;;;;/m0......./s1
InChIKeyBTXMJLQOOYCDEK-IHKYKVKRSA-N
XLogP33.22
TPSA871.11 Ų
H-Bond Donors26
H-Bond Acceptors64
Rotatable Bonds80
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003806.18
LogP ≤ 533.22
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1064

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-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-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 N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 157460970) is N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=C(Cn1cccn1)C(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1.C=CC(=O)Nc1cc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)ccc1F.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4CCC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4CCN(C)CC4)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCS(C)(=O)=O)nc3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(N4CCN(CCO)CC4)c3)ncc2F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OCC4CCN(C)CC4)c3)ncc2F)c1.COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NC(=O)/C=C/CN4CC[C@H](O)C4)c3)n2)cc1.
What is the InChIKey of N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BTXMJLQOOYCDEK-IHKYKVKRSA-N. The full InChI is InChI=1S/C27H31FN6O4.C26H26FN7O3.C26H29FN6O2.2C25H28FN7O2.C22H21F2N5O3.C22H23FN6O4S.C22H21FN6O2/c1-37-14-15-38-23-9-7-19(8-10-23)32-27-29-17-24(28)26(33-27)31-21-5-2-4-20(16-21)30-25(36)6-3-12-34-13-11-22(35)18-34;1-18(17-34-12-4-11-29-34)25(35)31-21-6-3-5-20(15-21)30-24-23(27)16-28-26(33-24)32-19-7-9-22(10-8-19)37-14-13-36-2;1-3-24(34)29-19-6-4-7-20(14-19)30-25-23(27)16-28-26(32-25)31-21-8-5-9-22(15-21)35-17-18-10-12-33(2)13-11-18;1-3-22(34)29-18-5-4-6-19(13-18)30-24-21(26)15-28-25(32-24)31-20-7-8-23(27-14-20)35-16-17-9-11-33(2)12-10-17;1-2-23(35)28-18-5-3-6-19(15-18)29-24-22(26)17-27-25(31-24)30-20-7-4-8-21(16-20)33-11-9-32(10-12-33)13-14-34;1-3-20(30)28-19-12-15(6-9-17(19)23)26-21-18(24)13-25-22(29-21)27-14-4-7-16(8-5-14)32-11-10-31-2;1-3-19(30)26-15-6-4-7-16(12-15)27-21-18(23)14-25-22(29-21)28-17-8-9-20(24-13-17)33-10-5-11-34(2,31)32;1-2-19(30)26-14-5-3-6-15(11-14)27-21-18(23)13-25-22(29-21)28-16-9-10-20(24-12-16)31-17-7-4-8-17/h2-10,16-17,22,35H,11-15,18H2,1H3,(H,30,36)(H2,29,31,32,33);3-12,15-16H,1,13-14,17H2,2H3,(H,31,35)(H2,28,30,32,33);3-9,14-16,18H,1,10-13,17H2,2H3,(H,29,34)(H2,28,30,31,32);3-8,13-15,17H,1,9-12,16H2,2H3,(H,29,34)(H2,28,30,31,32);2-8,15-17,34H,1,9-14H2,(H,28,35)(H2,27,29,30,31);3-9,12-13H,1,10-11H2,2H3,(H,28,30)(H2,25,26,27,29);3-4,6-9,12-14H,1,5,10-11H2,2H3,(H,26,30)(H2,25,27,28,29);2-3,5-6,9-13,17H,1,4,7-8H2,(H,26,30)(H2,25,27,28,29)/b6-3+;;;;;;;/t22-;;;;;;;/m0......./s1.
What are the key properties of N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 3806.18 g/mol, XLogP of 33.22, 80 rotatable bonds, 26 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(6-cyclobutyloxy-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-fluoro-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-[(3S)-3-hydroxypyrrolidin-1-yl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-(pyrazol-1-ylmethyl)prop-2-enamide;N-[3-[[5-fluoro-2-[3-[(1-methylpiperidin-4-yl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(1-methylpiperidin-4-yl)methoxy]-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 157460970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).