2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one

C173H165Br2ClF2N30O18S — CID 159204059

About 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one

2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (PubChem CID 159204059) has the molecular formula C173H165Br2ClF2N30O18S and a molecular weight of 3217.74 g/mol. Its IUPAC name is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one.

Molecular Properties

• Compound Name: 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
• PubChem CID: 159204059
• Molecular Formula: C173H165Br2ClF2N30O18S
• Molecular Weight: 3217.74 g/mol
• Exact Mass: 3213.07
• IUPAC Name: 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.O=C(CCN1CCCCC1)c1ccc(F)cc1.O=C1COc2ccc(C(=O)CCN3CCCCC3)cc2C1
• InChI: InChI=1S/C29H22N2O4.C27H21N5O2.C26H22FN7O3.C25H24N6O2.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;19-15-11-14-10-13(4-5-17(14)21-12-15)16(20)6-9-18-7-2-1-3-8-18;15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14/h2-18H,1,19H2,(H,31,32);3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);4-5,10H,1-3,6-9,11-12H2;4-7H,1-3,8-11H2;2-4,17H,5H2,1H3/t;;;19-;;;;/m...1..../s1
• InChIKey: YSDZEATZWLJLNG-OBVCDHRPSA-N
• XLogP: 33.93
• TPSA: 576.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 44
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3217.74
LogP ≤ 5	33.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?

The IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (CID 159204059) is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one.

What is the SMILES notation for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?

The canonical SMILES for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.CCCN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.O=C(CCN1CCCCC1)c1ccc(F)cc1.O=C1COc2ccc(C(=O)CCN3CCCCC3)cc2C1.

What is the InChIKey of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?

The InChIKey is YSDZEATZWLJLNG-OBVCDHRPSA-N. The full InChI is InChI=1S/C29H22N2O4.C27H21N5O2.C26H22FN7O3.C25H24N6O2.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20;1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-4-8-30-9-11-31(12-10-30)20-13-19(26-16(3)27-20)28-23-25-14-18(33-23)22(32)29-21-15(2)6-5-7-17(21)24;19-15-11-14-10-13(4-5-17(14)21-12-15)16(20)6-9-18-7-2-1-3-8-18;15-13-6-4-12(5-7-13)14(17)8-11-16-9-2-1-3-10-16;1-7(16)10(6-15)12(17)5-8-4-9(13)2-3-11(8)14/h2-18H,1,19H2,(H,31,32);3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);5-7,13-14H,4,8-12H2,1-3H3,(H,29,32)(H,25,26,27,28);4-5,10H,1-3,6-9,11-12H2;4-7H,1-3,8-11H2;2-4,17H,5H2,1H3/t;;;19-;;;;/m...1..../s1.

What are the key properties of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?

2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one has a molecular weight of 3217.74 g/mol, XLogP of 33.93, 44 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;1-(4-fluorophenyl)-3-piperidin-1-ylpropan-1-one;4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide;9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is sourced from PubChem (CID 159204059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).