2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone

C121H137ClF2N20O9S — CID 158071263

IUPAC2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)CC5CC5)cc4)n3)cc2)CC1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(C(=O)CC2CC2)cc1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C32H32FN5O2.C30H38ClN5O3S.C30H35N5O2.C29H32FN5O2/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-21-19-32-29(33-25-9-6-22(7-10-25)18-28(37)36-14-12-35(5)13-15-36)34-27(21)17-23-8-11-26(31)24(16-23)20-40(38,39)30(2,3)4;1-21-20-31-30(33-27(21)17-22-5-9-25(10-6-22)28(36)18-23-3-4-23)32-26-11-7-24(8-12-26)19-29(37)35-15-13-34(2)14-16-35;1-34-12-14-35(15-13-34)28(37)18-22-6-10-24(11-7-22)32-29-31-19-25(30)26(33-29)16-20-4-8-23(9-5-20)27(36)17-21-2-3-21/h2-14,22H,15-21H2,1H3,(H,34,35,36);6-11,16,19H,12-15,17-18,20H2,1-5H3,(H,32,33,34);5-12,20,23H,3-4,13-19H2,1-2H3,(H,31,32,33);4-11,19,21H,2-3,12-18H2,1H3,(H,31,32,33)
InChIKeyFLVQFAPAFLIRNA-UHFFFAOYSA-N
MW2121.07 g/mol
LogP18.16
Rot. Bonds35

About 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone

2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone (PubChem CID 158071263) has the molecular formula C121H137ClF2N20O9S and a molecular weight of 2121.07 g/mol. Its IUPAC name is 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone.

Molecular Properties

Compound Name2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
PubChem CID158071263
Molecular FormulaC121H137ClF2N20O9S
Molecular Weight2121.07 g/mol
Exact Mass2119.03
IUPAC Name2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)CC5CC5)cc4)n3)cc2)CC1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(C(=O)CC2CC2)cc1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C32H32FN5O2.C30H38ClN5O3S.C30H35N5O2.C29H32FN5O2/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-21-19-32-29(33-25-9-6-22(7-10-25)18-28(37)36-14-12-35(5)13-15-36)34-27(21)17-23-8-11-26(31)24(16-23)20-40(38,39)30(2,3)4;1-21-20-31-30(33-27(21)17-22-5-9-25(10-6-22)28(36)18-23-3-4-23)32-26-11-7-24(8-12-26)19-29(37)35-15-13-34(2)14-16-35;1-34-12-14-35(15-13-34)28(37)18-22-6-10-24(11-7-22)32-29-31-19-25(30)26(33-29)16-20-4-8-23(9-5-20)27(36)17-21-2-3-21/h2-14,22H,15-21H2,1H3,(H,34,35,36);6-11,16,19H,12-15,17-18,20H2,1-5H3,(H,32,33,34);5-12,20,23H,3-4,13-19H2,1-2H3,(H,31,32,33);4-11,19,21H,2-3,12-18H2,1H3,(H,31,32,33)
InChIKeyFLVQFAPAFLIRNA-UHFFFAOYSA-N
XLogP18.16
TPSA330.79 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.07
LogP ≤ 518.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone with MolForge

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Related Compounds

4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 147532074
1-[4-[[4-[[3-(Tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
CID 147764842
1-[4-[[4-[[3-(Tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-chloropyrimidin-2-yl]amino]-2-fluorophenyl]-2-(1-methylpiperidin-4-yl)ethanone
CID 148527879
4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 148871671
N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 159047716
1-chloro-4-(4-methylpentyl)benzene;N-cyclohexyl-3,3-dimethylbutanamide;5-(2,3-dimethylbutyl)-2-methylpyridine;5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;N-ethyl-N,3,3-trimethylbutanamide;N-(4-fluorophenyl)-3-methylbutanamide;1-(4-fluorophenyl)-3-methylbutan-1-one;1-methyl-4-(3-methylbutyl)benzene;bis(2-methyl-5-(3-methylbutyl)pyrimidine);1-methyl-4-(4-methylpentyl)benzene;1-methyl-4-[1-(2-methylpropyl)cyclopropyl]benzene;bis(4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one);4-(4-methylpent-1-en-2-yl)piperazin-2-one;5-(4-methylpentyl)-2-(trifluoromethyl)pyridine;3-methyl-1-phenylbutan-1-one;3-methyl-N-propan-2-ylbutanamide;2-methyl-5-(2,2,3-trimethylbutyl)pyrimidine
CID 159143702
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 159476025
2-chloro-4-[(dimethylamino)methyl]-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide;4-ethylsulfonyl-N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)benzamide;N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-[(pyrimidin-2-ylamino)methyl]benzamide;N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-(trifluoromethylsulfonyl)benzamide
CID 160600291
2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;2-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone;1-[4-(piperidin-1-ylmethyl)phenyl]-2-[3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]phenyl]ethanone;1-[4-(piperidin-1-ylmethyl)phenyl]-2-[3-[[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methyl]phenyl]ethanone
CID 160779143
5-(4-chlorophenyl)-4-propan-2-yl-1H-pyrimidin-6-one;3-[3-(cyclopropylmethylsulfonyl)phenyl]-2-propan-2-ylpyridine;3-(1,1-difluoroethyl)-5-(2-propan-2-yl-3-pyridinyl)pyridin-2-amine;5-(3-methylsulfonylphenyl)-4-propan-2-ylpyrimidine;1-[4-(2-propan-2-yl-3-pyridinyl)-2-pyridinyl]ethanone;1-[4-(2-propan-2-yl-3-pyridinyl)-2-pyridinyl]ethenamine;1-[3-(4-propan-2-ylpyrimidin-5-yl)phenyl]ethanone;2-propan-2-yl-3-[2-(3H-1,2,4-triazol-5-yl)-4-pyridinyl]pyridine
CID 161377186
1-chloro-4-(4-methylpentyl)benzene;N-cyclohexyl-3-methylbutanamide;N-cyclopentyl-3-methylbutanamide;5-(2,3-dimethylbutyl)-2-methylpyridine;5-(2,4-dimethylpentan-2-yl)-2-methylpyridine;N-ethyl-N,3-dimethylbutanamide;1-fluoro-4-[1-(2-methylpropyl)cyclopropyl]benzene;N-(4-fluorophenyl)-3-methylbutanamide;1-(4-fluorophenyl)-3-methylbutan-1-one;5-(3-methylbutyl)-2-(trifluoromethyl)pyrimidine;1-methyl-4-(3-methylbutyl)benzene;2-methyl-5-(3-methylbutyl)pyrimidine;1-methyl-4-(4-methylpentyl)benzene;bis(4-methyl-1-(6-methyl-3-pyridinyl)pentan-3-one);4-(4-methylpent-1-en-2-yl)piperazin-2-one;5-(4-methylpentyl)-2-(trifluoromethyl)pyridine;3-methyl-1-phenylbutan-1-one;3-methyl-N-propan-2-ylbutanamide
CID 162169441
4-[(2S)-3-[[(3R)-3-(4-chloro-3-methylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide;4-[(2S)-3-[[(3S)-3-(4-chloro-3-methylphenyl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]-2-(dimethylamino)propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(2-methylpyrimidin-5-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-pyridin-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
CID 167593090

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The IUPAC name of 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone (CID 158071263) is 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone.
What is the SMILES notation for 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The canonical SMILES for 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone is CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)CC5CC5)cc4)n3)cc2)CC1.CN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Cc4ccc(C(=O)Cc5ccccc5)cc4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(C(=O)CC2CC2)cc1.Cc1cnc(Nc2ccc(CC(=O)N3CCN(C)CC3)cc2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
The InChIKey is FLVQFAPAFLIRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2.C30H38ClN5O3S.C30H35N5O2.C29H32FN5O2/c1-37-15-17-38(18-16-37)31(40)21-25-9-13-27(14-10-25)35-32-34-22-28(33)29(36-32)19-24-7-11-26(12-8-24)30(39)20-23-5-3-2-4-6-23;1-21-19-32-29(33-25-9-6-22(7-10-25)18-28(37)36-14-12-35(5)13-15-36)34-27(21)17-23-8-11-26(31)24(16-23)20-40(38,39)30(2,3)4;1-21-20-31-30(33-27(21)17-22-5-9-25(10-6-22)28(36)18-23-3-4-23)32-26-11-7-24(8-12-26)19-29(37)35-15-13-34(2)14-16-35;1-34-12-14-35(15-13-34)28(37)18-22-6-10-24(11-7-22)32-29-31-19-25(30)26(33-29)16-20-4-8-23(9-5-20)27(36)17-21-2-3-21/h2-14,22H,15-21H2,1H3,(H,34,35,36);6-11,16,19H,12-15,17-18,20H2,1-5H3,(H,32,33,34);5-12,20,23H,3-4,13-19H2,1-2H3,(H,31,32,33);4-11,19,21H,2-3,12-18H2,1H3,(H,31,32,33).
What are the key properties of 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone?
2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone has a molecular weight of 2121.07 g/mol, XLogP of 18.16, 35 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;2-cyclopropyl-1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;2-cyclopropyl-1-[4-[[5-methyl-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]ethanone;1-[4-[[5-fluoro-2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]pyrimidin-4-yl]methyl]phenyl]-2-phenylethanone is sourced from PubChem (CID 158071263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).