4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one

C195H211F3N30O11 — CID 158465982

IUPAC4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one
SMILESC.CC(=O)Nc1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(C)cc4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(C#N)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(CC(F)(F)F)c4)cc3)n2)ccc1C.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(C(=O)CCCN(C)C)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCN(C)CC5)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCOCC5)c4)n3)cc2)cc1
InChIInChI=1S/C34H40N6O.C34H39N5O2.C33H37N5O2.C32H31F3N4O2.C31H29N5O2.C30H31N5O2.CH4/c1-25-5-8-27(9-6-25)21-32(41)22-28-10-13-31(14-11-28)39(4)33-15-16-35-34(37-33)36-30-12-7-26(2)29(23-30)24-40-19-17-38(3)18-20-40;1-24-8-11-26(12-9-24)21-30(40)22-27-13-16-29(17-14-27)39(5)33-18-19-35-34(37-33)36-28-15-10-25(2)31(23-28)32(41)7-6-20-38(3)4;1-24-4-7-26(8-5-24)20-31(39)21-27-9-12-30(13-10-27)37(3)32-14-15-34-33(36-32)35-29-11-6-25(2)28(22-29)23-38-16-18-40-19-17-38;1-4-29(41)28-19-25(11-8-21(28)2)37-31-36-15-14-30(38-31)39(3)26-12-9-22(10-13-26)17-27(40)18-23-6-5-7-24(16-23)20-32(33,34)35;1-4-29(38)28-19-25(11-8-21(28)2)34-31-33-15-14-30(35-31)36(3)26-12-9-22(10-13-26)17-27(37)18-23-6-5-7-24(16-23)20-32;1-20-5-8-23(9-6-20)17-27(37)18-24-10-13-26(14-11-24)35(4)29-15-16-31-30(34-29)33-25-12-7-21(2)28(19-25)32-22(3)36;/h5-16,23H,17-22,24H2,1-4H3,(H,35,36,37);8-19,23H,6-7,20-22H2,1-5H3,(H,35,36,37);4-15,22H,16-21,23H2,1-3H3,(H,34,35,36);5-16,19H,4,17-18,20H2,1-3H3,(H,36,37,38);5-16,19H,4,17-18H2,1-3H3,(H,33,34,35);5-16,19H,17-18H2,1-4H3,(H,32,36)(H,31,33,34);1H4
InChIKeyHFTGUBAHNKPARO-UHFFFAOYSA-N
MW3208.03 g/mol
LogP38.00
Rot. Bonds63

About 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one

4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one (PubChem CID 158465982) has the molecular formula C195H211F3N30O11 and a molecular weight of 3208.03 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one
PubChem CID158465982
Molecular FormulaC195H211F3N30O11
Molecular Weight3208.03 g/mol
Exact Mass3205.68
IUPAC Name4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one
SMILESC.CC(=O)Nc1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(C)cc4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(C#N)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(CC(F)(F)F)c4)cc3)n2)ccc1C.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(C(=O)CCCN(C)C)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCN(C)CC5)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCOCC5)c4)n3)cc2)cc1
InChIInChI=1S/C34H40N6O.C34H39N5O2.C33H37N5O2.C32H31F3N4O2.C31H29N5O2.C30H31N5O2.CH4/c1-25-5-8-27(9-6-25)21-32(41)22-28-10-13-31(14-11-28)39(4)33-15-16-35-34(37-33)36-30-12-7-26(2)29(23-30)24-40-19-17-38(3)18-20-40;1-24-8-11-26(12-9-24)21-30(40)22-27-13-16-29(17-14-27)39(5)33-18-19-35-34(37-33)36-28-15-10-25(2)31(23-28)32(41)7-6-20-38(3)4;1-24-4-7-26(8-5-24)20-31(39)21-27-9-12-30(13-10-27)37(3)32-14-15-34-33(36-32)35-29-11-6-25(2)28(22-29)23-38-16-18-40-19-17-38;1-4-29(41)28-19-25(11-8-21(28)2)37-31-36-15-14-30(38-31)39(3)26-12-9-22(10-13-26)17-27(40)18-23-6-5-7-24(16-23)20-32(33,34)35;1-4-29(38)28-19-25(11-8-21(28)2)34-31-33-15-14-30(35-31)36(3)26-12-9-22(10-13-26)17-27(37)18-23-6-5-7-24(16-23)20-32;1-20-5-8-23(9-6-20)17-27(37)18-24-10-13-26(14-11-24)35(4)29-15-16-31-30(34-29)33-25-12-7-21(2)28(19-25)32-22(3)36;/h5-16,23H,17-22,24H2,1-4H3,(H,35,36,37);8-19,23H,6-7,20-22H2,1-5H3,(H,35,36,37);4-15,22H,16-21,23H2,1-3H3,(H,34,35,36);5-16,19H,4,17-18,20H2,1-3H3,(H,36,37,38);5-16,19H,4,17-18H2,1-3H3,(H,33,34,35);5-16,19H,17-18H2,1-4H3,(H,32,36)(H,31,33,34);1H4
InChIKeyHFTGUBAHNKPARO-UHFFFAOYSA-N
XLogP38.00
TPSA475.01 Ų
H-Bond Donors7
H-Bond Acceptors40
Rotatable Bonds63
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003208.03
LogP ≤ 538.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1040

Analyze 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one with MolForge

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Related Compounds

US8653087, III-462
CID 68036262
N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
CID 145970783
US8653087, III-340
CID 68036103
US8653087, III-424
CID 68036215
US8653087, III-441
CID 68036233
US8653087, III-460
CID 68036260
US8653087, III-461
CID 68036261
US8653087, III-532
CID 68036362
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 68288770
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2,4-dimethylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68288988
N-[5-[4-(4-cyanophenyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68289095
N-[5-[4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carbonyl]-2-ethyl-4-methylphenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 68289169

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one?
The IUPAC name of 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one (CID 158465982) is 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one.
What is the SMILES notation for 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one?
The canonical SMILES for 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one is C.CC(=O)Nc1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(C)cc4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(C#N)c4)cc3)n2)ccc1C.CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cccc(CC(F)(F)F)c4)cc3)n2)ccc1C.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(C(=O)CCCN(C)C)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCN(C)CC5)c4)n3)cc2)cc1.Cc1ccc(CC(=O)Cc2ccc(N(C)c3ccnc(Nc4ccc(C)c(CN5CCOCC5)c4)n3)cc2)cc1.
What is the InChIKey of 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one?
The InChIKey is HFTGUBAHNKPARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O.C34H39N5O2.C33H37N5O2.C32H31F3N4O2.C31H29N5O2.C30H31N5O2.CH4/c1-25-5-8-27(9-6-25)21-32(41)22-28-10-13-31(14-11-28)39(4)33-15-16-35-34(37-33)36-30-12-7-26(2)29(23-30)24-40-19-17-38(3)18-20-40;1-24-8-11-26(12-9-24)21-30(40)22-27-13-16-29(17-14-27)39(5)33-18-19-35-34(37-33)36-28-15-10-25(2)31(23-28)32(41)7-6-20-38(3)4;1-24-4-7-26(8-5-24)20-31(39)21-27-9-12-30(13-10-27)37(3)32-14-15-34-33(36-32)35-29-11-6-25(2)28(22-29)23-38-16-18-40-19-17-38;1-4-29(41)28-19-25(11-8-21(28)2)37-31-36-15-14-30(38-31)39(3)26-12-9-22(10-13-26)17-27(40)18-23-6-5-7-24(16-23)20-32(33,34)35;1-4-29(38)28-19-25(11-8-21(28)2)34-31-33-15-14-30(35-31)36(3)26-12-9-22(10-13-26)17-27(37)18-23-6-5-7-24(16-23)20-32;1-20-5-8-23(9-6-20)17-27(37)18-24-10-13-26(14-11-24)35(4)29-15-16-31-30(34-29)33-25-12-7-21(2)28(19-25)32-22(3)36;/h5-16,23H,17-22,24H2,1-4H3,(H,35,36,37);8-19,23H,6-7,20-22H2,1-5H3,(H,35,36,37);4-15,22H,16-21,23H2,1-3H3,(H,34,35,36);5-16,19H,4,17-18,20H2,1-3H3,(H,36,37,38);5-16,19H,4,17-18H2,1-3H3,(H,33,34,35);5-16,19H,17-18H2,1-4H3,(H,32,36)(H,31,33,34);1H4.
What are the key properties of 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one?
4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one has a molecular weight of 3208.03 g/mol, XLogP of 38.00, 63 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]butan-1-one;methane;N-[2-methyl-5-[[4-[N-methyl-4-[3-(4-methylphenyl)-2-oxopropyl]anilino]pyrimidin-2-yl]amino]phenyl]acetamide;1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;1-[4-[methyl-[2-[4-methyl-3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)propan-2-one;3-[3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-2-oxopropyl]benzonitrile;1-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-2-one is sourced from PubChem (CID 158465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).