N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C118H119FN28O7S — CID 159702453

IUPACN-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)N1CCCC(Nc2nc(Nc3ccccc3)ncc2C)C1.C=CC(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(NC3CC3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2F)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O2.C21H21N5O.C20H18N4OS.C19H16FN5O.C19H23N5O.C17H19N5O/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18;1-3-19(27)22-14-16-8-7-11-18(12-16)24-20-15(2)13-23-21(26-20)25-17-9-5-4-6-10-17;1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15;1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13;1-3-17(25)24-11-7-10-16(13-24)21-18-14(2)12-20-19(23-18)22-15-8-5-4-6-9-15;1-3-15(23)19-13-5-4-6-14(9-13)20-16-11(2)10-18-17(22-16)21-12-7-8-12/h3-14H,15H2,1-2H3,(H2,23,24,25,26);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-13H,1H2,2H3,(H,22,25)(H,21,23,24);2-12H,1H2,(H,22,26)(H2,21,23,24,25);3-6,8-9,12,16H,1,7,10-11,13H2,2H3,(H2,20,21,22,23);3-6,9-10,12H,1,7-8H2,2H3,(H,19,23)(H2,18,20,21,22)/b8-3+;;;;;
InChIKeyMXUHWQHBJVGGPM-QTSYEVPLSA-N
MW2092.50 g/mol
LogP24.34
Rot. Bonds37

About N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 159702453) has the molecular formula C118H119FN28O7S and a molecular weight of 2092.50 g/mol. Its IUPAC name is N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID159702453
Molecular FormulaC118H119FN28O7S
Molecular Weight2092.50 g/mol
Exact Mass2090.95
IUPAC NameN-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)N1CCCC(Nc2nc(Nc3ccccc3)ncc2C)C1.C=CC(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(NC3CC3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2F)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccccc3)ncc2C)c1
InChIInChI=1S/C22H22N4O2.C21H21N5O.C20H18N4OS.C19H16FN5O.C19H23N5O.C17H19N5O/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18;1-3-19(27)22-14-16-8-7-11-18(12-16)24-20-15(2)13-23-21(26-20)25-17-9-5-4-6-10-17;1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15;1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13;1-3-17(25)24-11-7-10-16(13-24)21-18-14(2)12-20-19(23-18)22-15-8-5-4-6-9-15;1-3-15(23)19-13-5-4-6-14(9-13)20-16-11(2)10-18-17(22-16)21-12-7-8-12/h3-14H,15H2,1-2H3,(H2,23,24,25,26);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-13H,1H2,2H3,(H,22,25)(H,21,23,24);2-12H,1H2,(H,22,26)(H2,21,23,24,25);3-6,8-9,12,16H,1,7,10-11,13H2,2H3,(H2,20,21,22,23);3-6,9-10,12H,1,7-8H2,2H3,(H,19,23)(H2,18,20,21,22)/b8-3+;;;;;
InChIKeyMXUHWQHBJVGGPM-QTSYEVPLSA-N
XLogP24.34
TPSA450.02 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.50
LogP ≤ 524.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[3-[[2-anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158596740
N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163793982
1-[3-[[2-[3-ethyl-4-(2-methylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 145095391
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
CID 89032991
1-[3-[[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375547
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375498
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 159702453) is N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C/C=C/C(=O)OCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)N1CCCC(Nc2nc(Nc3ccccc3)ncc2C)C1.C=CC(=O)NCc1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(NC3CC3)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)ncc2F)c1.C=CC(=O)Nc1cccc(Sc2nc(Nc3ccccc3)ncc2C)c1.
What is the InChIKey of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is MXUHWQHBJVGGPM-QTSYEVPLSA-N. The full InChI is InChI=1S/C22H22N4O2.C21H21N5O.C20H18N4OS.C19H16FN5O.C19H23N5O.C17H19N5O/c1-3-8-20(27)28-15-17-9-7-12-19(13-17)24-21-16(2)14-23-22(26-21)25-18-10-5-4-6-11-18;1-3-19(27)22-14-16-8-7-11-18(12-16)24-20-15(2)13-23-21(26-20)25-17-9-5-4-6-10-17;1-3-18(25)22-16-10-7-11-17(12-16)26-19-14(2)13-21-20(24-19)23-15-8-5-4-6-9-15;1-2-17(26)22-14-9-6-10-15(11-14)23-18-16(20)12-21-19(25-18)24-13-7-4-3-5-8-13;1-3-17(25)24-11-7-10-16(13-24)21-18-14(2)12-20-19(23-18)22-15-8-5-4-6-9-15;1-3-15(23)19-13-5-4-6-14(9-13)20-16-11(2)10-18-17(22-16)21-12-7-8-12/h3-14H,15H2,1-2H3,(H2,23,24,25,26);3-13H,1,14H2,2H3,(H,22,27)(H2,23,24,25,26);3-13H,1H2,2H3,(H,22,25)(H,21,23,24);2-12H,1H2,(H,22,26)(H2,21,23,24,25);3-6,8-9,12,16H,1,7,10-11,13H2,2H3,(H2,20,21,22,23);3-6,9-10,12H,1,7-8H2,2H3,(H,19,23)(H2,18,20,21,22)/b8-3+;;;;;.
What are the key properties of N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2092.50 g/mol, XLogP of 24.34, 37 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-anilino-5-fluoropyrimidin-4-yl)amino]phenyl]prop-2-enamide;[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;N-[3-(2-anilino-5-methylpyrimidin-4-yl)sulfanylphenyl]prop-2-enamide;N-[3-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 159702453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).