1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

C97H91FN22O16 — CID 158704449

IUPAC1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCO)nc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H22N6O4.C25H26N4O4.C24H24N6O5.C23H19FN6O3/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29)
InChIKeyIHYDBPWOSQUUOK-UHFFFAOYSA-N
MW1839.93 g/mol
LogP14.96
Rot. Bonds31

About 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one

1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 158704449) has the molecular formula C97H91FN22O16 and a molecular weight of 1839.93 g/mol. Its IUPAC name is 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
PubChem CID158704449
Molecular FormulaC97H91FN22O16
Molecular Weight1839.93 g/mol
Exact Mass1838.70
IUPAC Name1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCO)nc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1
InChIInChI=1S/C25H22N6O4.C25H26N4O4.C24H24N6O5.C23H19FN6O3/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29)
InChIKeyIHYDBPWOSQUUOK-UHFFFAOYSA-N
XLogP14.96
TPSA467.43 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001839.93
LogP ≤ 514.96
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

tert-butyl N-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[6-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;3-methyl-1-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157457868
CID 157541044
CID 157541044
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157945611
1-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]pyrrolidin-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;2-(3-methoxyanilino)-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[(1S,3R)-3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]-3-methylbut-2-en-1-one;2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 157985476
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;tert-butyl N-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;(E)-4-(dimethylamino)-1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[5-fluoro-2-[4-[(3R)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[2-[(5-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one
CID 158463793
1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[(3R)-3-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 158777919
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
1-[4-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]-2-methylprop-2-en-1-one;5-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]pent-1-en-3-one;tert-butyl 5-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pentanoate;tert-butyl N-[3-[3-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]carbamate;N-[3-[[5-fluoro-2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 160321878
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160452707
N-[5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-2-pyridinyl]-2,2,2-trifluoro-N-methylacetamide;N-[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[6-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;N-[3-[[5-fluoro-2-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[[4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 160456675
N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-(3,4-dimethoxyanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one;N-[3-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1,3-dihydroisoindol-2-yl]prop-2-en-1-one
CID 161219449
6-[[5-bromo-4-(3-methoxyanilino)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-[[5-bromo-2-(3-morpholin-4-yl-5-piperidin-1-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide;6-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;4-N-cyclopropyl-2-N-(3,4-dihydro-2H-chromen-6-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 161387483

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one (CID 158704449) is 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc(OCCO)nc4)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.C=CC(=O)N1CCOc2ccc(Nc3ncc(F)c(Nc4ccc5c(c4)CC(=O)N5)n3)cc21.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCOC)cc3)ncc2C2CC2)c1.
What is the InChIKey of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is IHYDBPWOSQUUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4.C25H26N4O4.C24H24N6O5.C23H19FN6O3/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19;1-3-23(30)27-19-5-4-6-21(15-19)33-24-22(17-7-8-17)16-26-25(29-24)28-18-9-11-20(12-10-18)32-14-13-31-2;1-3-22(33)30-8-10-34-20-6-4-16(12-19(20)30)27-23-18(15(2)32)14-26-24(29-23)28-17-5-7-21(25-13-17)35-11-9-31;1-2-21(32)30-7-8-33-19-6-4-15(11-18(19)30)27-23-25-12-16(24)22(29-23)26-14-3-5-17-13(9-14)10-20(31)28-17/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30);3-6,9-12,15-17H,1,7-8,13-14H2,2H3,(H,27,30)(H,26,28,29);3-7,12-14,31H,1,8-11H2,2H3,(H2,26,27,28,29);2-6,9,11-12H,1,7-8,10H2,(H,28,31)(H2,25,26,27,29).
What are the key properties of 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one?
1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 1839.93 g/mol, XLogP of 14.96, 31 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one;5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one;N-[3-[5-cyclopropyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-[[5-fluoro-2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 158704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).