2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one

C69H70Br2F2N10O9 — CID 157189029

IUPAC2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.O=C(CCN1CCCCC1)c1ccc(F)cc1.O=C1COc2ccc(C(=O)CCN3CCCCC3)cc2C1
InChIInChI=1S/C26H22FN7O3.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-23(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;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/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);4-5,10H,1-3,6-9,11-12H2;4-7H,1-3,8-11H2;2-4,17H,5H2,1H3
InChIKeyLXXFFEMTRJOGCU-UHFFFAOYSA-N
MW1381.18 g/mol
LogP13.59
Rot. Bonds20

About 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one

2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (PubChem CID 157189029) has the molecular formula C69H70Br2F2N10O9 and a molecular weight of 1381.18 g/mol. Its IUPAC name is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
PubChem CID157189029
Molecular FormulaC69H70Br2F2N10O9
Molecular Weight1381.18 g/mol
Exact Mass1378.37
IUPAC Name2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.O=C(CCN1CCCCC1)c1ccc(F)cc1.O=C1COc2ccc(C(=O)CCN3CCCCC3)cc2C1
InChIInChI=1S/C26H22FN7O3.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-23(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;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/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);4-5,10H,1-3,6-9,11-12H2;4-7H,1-3,8-11H2;2-4,17H,5H2,1H3
InChIKeyLXXFFEMTRJOGCU-UHFFFAOYSA-N
XLogP13.59
TPSA258.17 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.18
LogP ≤ 513.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one with MolForge

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Related Compounds

N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 144587275
4-[4-[[5-(dimethylamino)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 141353963
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
CID 171457586
4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 73438217
N-[3-[7-[4-[(2-acetyl-4-pyridinyl)oxy]anilino]-2-oxo-3-(2-pyrrolidin-1-ylethyl)-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 144642681
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
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4-[4-[[4-[3-[4-(2-azabicyclo[2.2.2]octan-2-yl)but-2-enoylamino]anilino]-5-methylsulfanylpyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 123269194
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4-[2-(4-bromo-3-fluoroanilino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 59254857
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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?
The IUPAC name of 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one (CID 157189029) is 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?
The canonical SMILES for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1.CC(=O)C(C#N)=C(O)Cc1cc(Br)ccc1Br.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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?
The InChIKey is LXXFFEMTRJOGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O3.C17H21NO3.C14H18FNO.C12H9Br2NO2/c1-3-23(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;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/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34);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;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one?
2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one has a molecular weight of 1381.18 g/mol, XLogP of 13.59, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-(2,5-dibromophenyl)-3-hydroxybut-2-enenitrile;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;6-(3-piperidin-1-ylpropanoyl)-4H-chromen-3-one is sourced from PubChem (CID 157189029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).