5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid

C67H85Br2ClN14O8P2S3 — CID 167690824

IUPAC5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid
SMILESCCCCO.COc1cc(N2CCN(C)CC2)c(C)cc1N.COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(-c3nccs3)cc2P(C)(C)=O)n1.CP(C)(=O)c1cc(-c2nccs2)ccc1Nc1nc(Cl)ncc1Br.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H33BrN7O2PS.C15H13BrClN4OPS.C13H21N3O.C7H8O3S.C4H10O/c1-18-14-22(24(38-3)16-23(18)36-11-9-35(2)10-12-36)33-28-31-17-20(29)26(34-28)32-21-7-6-19(27-30-8-13-40-27)15-25(21)39(4,5)37;1-23(2,22)12-7-9(14-18-5-6-24-14)3-4-11(12)20-13-10(16)8-19-15(17)21-13;1-10-8-11(14)13(17-3)9-12(10)16-6-4-15(2)5-7-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h6-8,13-17H,9-12H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,19,20,21);8-9H,4-7,14H2,1-3H3;2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3
InChIKeyLLWITGCGVNNNJX-UHFFFAOYSA-N
MW1567.92 g/mol
LogP14.53
Rot. Bonds17

About 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid

5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid (PubChem CID 167690824) has the molecular formula C67H85Br2ClN14O8P2S3 and a molecular weight of 1567.92 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid
PubChem CID167690824
Molecular FormulaC67H85Br2ClN14O8P2S3
Molecular Weight1567.92 g/mol
Exact Mass1564.34
IUPAC Name5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid
SMILESCCCCO.COc1cc(N2CCN(C)CC2)c(C)cc1N.COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(-c3nccs3)cc2P(C)(C)=O)n1.CP(C)(=O)c1cc(-c2nccs2)ccc1Nc1nc(Cl)ncc1Br.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C28H33BrN7O2PS.C15H13BrClN4OPS.C13H21N3O.C7H8O3S.C4H10O/c1-18-14-22(24(38-3)16-23(18)36-11-9-35(2)10-12-36)33-28-31-17-20(29)26(34-28)32-21-7-6-19(27-30-8-13-40-27)15-25(21)39(4,5)37;1-23(2,22)12-7-9(14-18-5-6-24-14)3-4-11(12)20-13-10(16)8-19-15(17)21-13;1-10-8-11(14)13(17-3)9-12(10)16-6-4-15(2)5-7-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h6-8,13-17H,9-12H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,19,20,21);8-9H,4-7,14H2,1-3H3;2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3
InChIKeyLLWITGCGVNNNJX-UHFFFAOYSA-N
XLogP14.53
TPSA279.61 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001567.92
LogP ≤ 514.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid with MolForge

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Related Compounds

5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,2-thiazol-4-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,2-thiazol-4-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
CID 167683220
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(6-methylpyridazin-3-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
CID 167585380
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,5-dimethylpyrazol-3-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,5-dimethylpyrazol-3-yl)phenyl]-2-N-[5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;butan-1-ol;5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;4-methylbenzenesulfonic acid
CID 167615981
CID 167661573
CID 167661573
5-bromo-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]pyrimidine-2,4-diamine
CID 166930853
1-(4-amino-5-methoxy-2-methylphenyl)-N,N-dimethylpiperidin-4-amine;N-(5-bromo-2-chloropyrimidin-4-yl)-5-(methylsulfonylmethyl)quinoxalin-6-amine;5-bromo-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-[5-(methylsulfonylmethyl)quinoxalin-6-yl]pyrimidine-2,4-diamine
CID 167638951
5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166504334
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142
5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
CID 166504252
5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155457140
5-bromo-2-chloro-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)pyrimidin-4-amine;5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 167600944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid?
The IUPAC name of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid (CID 167690824) is 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid is CCCCO.COc1cc(N2CCN(C)CC2)c(C)cc1N.COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(-c3nccs3)cc2P(C)(C)=O)n1.CP(C)(=O)c1cc(-c2nccs2)ccc1Nc1nc(Cl)ncc1Br.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid?
The InChIKey is LLWITGCGVNNNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN7O2PS.C15H13BrClN4OPS.C13H21N3O.C7H8O3S.C4H10O/c1-18-14-22(24(38-3)16-23(18)36-11-9-35(2)10-12-36)33-28-31-17-20(29)26(34-28)32-21-7-6-19(27-30-8-13-40-27)15-25(21)39(4,5)37;1-23(2,22)12-7-9(14-18-5-6-24-14)3-4-11(12)20-13-10(16)8-19-15(17)21-13;1-10-8-11(14)13(17-3)9-12(10)16-6-4-15(2)5-7-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h6-8,13-17H,9-12H2,1-5H3,(H2,31,32,33,34);3-8H,1-2H3,(H,19,20,21);8-9H,4-7,14H2,1-3H3;2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid?
5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid has a molecular weight of 1567.92 g/mol, XLogP of 14.53, 17 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]pyrimidin-4-amine;5-bromo-4-N-[2-dimethylphosphoryl-4-(1,3-thiazol-2-yl)phenyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;butan-1-ol;2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)aniline;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167690824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).