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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one

C119H119Br2ClF2N22O12S — CID 159316314

IUPAC2-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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.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
InChIInChI=1S/C27H21N5O2.C26H22FN7O3.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-25(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;1-4-8-30-9-11-31(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/h3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);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
InChIKeyWQIWAKSYXVELIX-UHFFFAOYSA-N
MW2314.73 g/mol
LogP22.33
Rot. Bonds30

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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (PubChem CID 159316314) has the molecular formula C119H119Br2ClF2N22O12S and a molecular weight of 2314.73 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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
PubChem CID159316314
Molecular FormulaC119H119Br2ClF2N22O12S
Molecular Weight2314.73 g/mol
Exact Mass2310.71
IUPAC Name2-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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
SMILESC=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.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
InChIInChI=1S/C27H21N5O2.C26H22FN7O3.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-25(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;1-4-8-30-9-11-31(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/h3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);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
InChIKeyWQIWAKSYXVELIX-UHFFFAOYSA-N
XLogP22.33
TPSA417.47 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds30
Heavy Atoms159
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002314.73
LogP ≤ 522.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

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'}

Analyze 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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one with MolForge

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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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (CID 159316314) 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;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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnn(C)c6)cc5c43)cc21.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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?
The InChIKey is WQIWAKSYXVELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2.C26H22FN7O3.C23H28ClN7OS.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-25(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;1-4-8-30-9-11-31(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/h3-9,12-16H,1,10-11H2,2H3;3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);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.
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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one has a molecular weight of 2314.73 g/mol, XLogP of 22.33, 30 rotatable bonds, 7 hydrogen bond donors, and 31 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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is sourced from PubChem (CID 159316314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).