2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one

C207H188F2N32O20 — CID 163557178

IUPAC2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one
SMILESC=C(F)C(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1C.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1F.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.C=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N1CCOc2ccc(Nc3ncc4cc(C5=C(C)C=CCC5=O)ccc4n3)cc21.C=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.CC1=C(c2ccc3nc(Nc4ccc5c(c4)NCCO5)ncc3c2)C(=O)CC=C1
InChIInChI=1S/2C27H26N4O3.C27H26N4O2.2C26H23FN4O2.C26H22N4O3.C25H22N4O3.C23H20N4O2/c1-5-25(33)31(6-2)22-15-20(11-13-24(22)34-4)29-27-28-16-19-14-18(10-12-21(19)30-27)26-17(3)8-7-9-23(26)32;1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32;1-5-25(33)31(6-2)23-15-21(12-10-17(23)3)29-27-28-16-20-14-19(11-13-22(20)30-27)26-18(4)8-7-9-24(26)32;1-4-31(25(33)17(3)27)21-9-6-8-20(14-21)29-26-28-15-19-13-18(11-12-22(19)30-26)24-16(2)7-5-10-23(24)32;1-4-24(33)31(5-2)22-14-19(10-11-20(22)27)29-26-28-15-18-13-17(9-12-21(18)30-26)25-16(3)7-6-8-23(25)32;1-3-24(32)30-11-12-33-23-10-8-19(14-21(23)30)28-26-27-15-18-13-17(7-9-20(18)29-26)25-16(2)5-4-6-22(25)31;1-4-23(31)28-20-13-18(9-11-22(20)32-3)27-25-26-14-17-12-16(8-10-19(17)29-25)24-15(2)6-5-7-21(24)30;1-14-3-2-4-20(28)22(14)15-5-7-18-16(11-15)13-25-23(27-18)26-17-6-8-21-19(12-17)24-9-10-29-21/h5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30);5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);5-9,11-15H,3-4,10H2,1-2H3,(H,28,29,30);4,6-7,9-15H,1,5,8H2,2-3H3,(H,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,27,28,29);4-6,8-14H,1,7H2,2-3H3,(H,28,31)(H,26,27,29);2-3,5-8,11-13,24H,4,9-10H2,1H3,(H,25,26,27)
InChIKeyFOCBGDPOBYTZDA-UHFFFAOYSA-N
MW3481.98 g/mol
LogP40.33
Rot. Bonds46

About 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one

2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one (PubChem CID 163557178) has the molecular formula C207H188F2N32O20 and a molecular weight of 3481.98 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one
PubChem CID163557178
Molecular FormulaC207H188F2N32O20
Molecular Weight3481.98 g/mol
Exact Mass3479.46
IUPAC Name2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one
SMILESC=C(F)C(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1C.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1F.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.C=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N1CCOc2ccc(Nc3ncc4cc(C5=C(C)C=CCC5=O)ccc4n3)cc21.C=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.CC1=C(c2ccc3nc(Nc4ccc5c(c4)NCCO5)ncc3c2)C(=O)CC=C1
InChIInChI=1S/2C27H26N4O3.C27H26N4O2.2C26H23FN4O2.C26H22N4O3.C25H22N4O3.C23H20N4O2/c1-5-25(33)31(6-2)22-15-20(11-13-24(22)34-4)29-27-28-16-19-14-18(10-12-21(19)30-27)26-17(3)8-7-9-23(26)32;1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32;1-5-25(33)31(6-2)23-15-21(12-10-17(23)3)29-27-28-16-20-14-19(11-13-22(20)30-27)26-18(4)8-7-9-24(26)32;1-4-31(25(33)17(3)27)21-9-6-8-20(14-21)29-26-28-15-19-13-18(11-12-22(19)30-26)24-16(2)7-5-10-23(24)32;1-4-24(33)31(5-2)22-14-19(10-11-20(22)27)29-26-28-15-18-13-17(9-12-21(18)30-26)25-16(3)7-6-8-23(25)32;1-3-24(32)30-11-12-33-23-10-8-19(14-21(23)30)28-26-27-15-18-13-17(7-9-20(18)29-26)25-16(2)5-4-6-22(25)31;1-4-23(31)28-20-13-18(9-11-22(20)32-3)27-25-26-14-17-12-16(8-10-19(17)29-25)24-15(2)6-5-7-21(24)30;1-14-3-2-4-20(28)22(14)15-5-7-18-16(11-15)13-25-23(27-18)26-17-6-8-21-19(12-17)24-9-10-29-21/h5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30);5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);5-9,11-15H,3-4,10H2,1-2H3,(H,28,29,30);4,6-7,9-15H,1,5,8H2,2-3H3,(H,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,27,28,29);4-6,8-14H,1,7H2,2-3H3,(H,28,31)(H,26,27,29);2-3,5-8,11-13,24H,4,9-10H2,1H3,(H,25,26,27)
InChIKeyFOCBGDPOBYTZDA-UHFFFAOYSA-N
XLogP40.33
TPSA648.18 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds46
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003481.98
LogP ≤ 540.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one with MolForge

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Launch Full Analysis

Related Compounds

Kinase inhibitor, 5
CID 71463554
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
N-[4-methyl-3-[5-oxo-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 53372346
IRE1|A kinase-IN-10
CID 102224986
5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 11663685
N-[4-methyl-3-[[3-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyridin-2-yl]amino]phenyl]-3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)benzamide
CID 24743123
N-[8-(3-pyrimidin-4-ylpyridin-2-yl)oxyquinolin-5-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 58396730
5-[(E)-5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567475
5-[5-[8-(2-Aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567518
5-[(E)-5-(2-anilino-8-piperidin-4-yloxyquinazolin-6-yl)pent-4-enoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567529
3-[(3,4-difluorophenyl)methyl]-5-[(E)-5-[2-[(4-morpholin-4-ylphenyl)methyl]-8-piperidin-4-yloxyquinazolin-6-yl]pent-4-enoyl]pyrimidin-4-one
CID 58567609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one (CID 163557178) is 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one is C=C(F)C(=O)N(CC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1C.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1F.C=CC(=O)N(CC)c1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.C=CC(=O)N(CCOC)c1cccc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)c1.C=CC(=O)N1CCOc2ccc(Nc3ncc4cc(C5=C(C)C=CCC5=O)ccc4n3)cc21.C=CC(=O)Nc1cc(Nc2ncc3cc(C4=C(C)C=CCC4=O)ccc3n2)ccc1OC.CC1=C(c2ccc3nc(Nc4ccc5c(c4)NCCO5)ncc3c2)C(=O)CC=C1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is FOCBGDPOBYTZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N4O3.C27H26N4O2.2C26H23FN4O2.C26H22N4O3.C25H22N4O3.C23H20N4O2/c1-5-25(33)31(6-2)22-15-20(11-13-24(22)34-4)29-27-28-16-19-14-18(10-12-21(19)30-27)26-17(3)8-7-9-23(26)32;1-4-25(33)31(13-14-34-3)22-9-6-8-21(16-22)29-27-28-17-20-15-19(11-12-23(20)30-27)26-18(2)7-5-10-24(26)32;1-5-25(33)31(6-2)23-15-21(12-10-17(23)3)29-27-28-16-20-14-19(11-13-22(20)30-27)26-18(4)8-7-9-24(26)32;1-4-31(25(33)17(3)27)21-9-6-8-20(14-21)29-26-28-15-19-13-18(11-12-22(19)30-26)24-16(2)7-5-10-23(24)32;1-4-24(33)31(5-2)22-14-19(10-11-20(22)27)29-26-28-15-18-13-17(9-12-21(18)30-26)25-16(3)7-6-8-23(25)32;1-3-24(32)30-11-12-33-23-10-8-19(14-21(23)30)28-26-27-15-18-13-17(7-9-20(18)29-26)25-16(2)5-4-6-22(25)31;1-4-23(31)28-20-13-18(9-11-22(20)32-3)27-25-26-14-17-12-16(8-10-19(17)29-25)24-15(2)6-5-7-21(24)30;1-14-3-2-4-20(28)22(14)15-5-7-18-16(11-15)13-25-23(27-18)26-17-6-8-21-19(12-17)24-9-10-29-21/h5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);4-9,11-12,15-17H,1,10,13-14H2,2-3H3,(H,28,29,30);5,7-8,10-16H,1,6,9H2,2-4H3,(H,28,29,30);5-9,11-15H,3-4,10H2,1-2H3,(H,28,29,30);4,6-7,9-15H,1,5,8H2,2-3H3,(H,28,29,30);3-5,7-10,13-15H,1,6,11-12H2,2H3,(H,27,28,29);4-6,8-14H,1,7H2,2-3H3,(H,28,31)(H,26,27,29);2-3,5-8,11-13,24H,4,9-10H2,1H3,(H,25,26,27).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one?
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 3481.98 g/mol, XLogP of 40.33, 46 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-ylamino)quinazolin-6-yl]-3-methylcyclohexa-2,4-dien-1-one;N-ethyl-2-fluoro-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-fluoro-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-ethyl-N-[2-methyl-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-(2-methoxyethyl)-N-[3-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;N-[2-methoxy-5-[[6-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]phenyl]prop-2-enamide;3-methyl-2-[2-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]quinazolin-6-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 163557178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).