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

C89H121Br2ClN22O8P2S — CID 167615981

About 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

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 (PubChem CID 167615981) has the molecular formula C89H121Br2ClN22O8P2S and a molecular weight of 1916.37 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167615981
• Molecular Formula: C89H121Br2ClN22O8P2S
• Molecular Weight: 1916.37 g/mol
• Exact Mass: 1912.70
• IUPAC Name: 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
• SMILES: CCCCO.CCn1cc(-c2cc(N)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CCn1cc(-c2cc(Nc3ncc(Br)c(Nc4ccc(-c5cc(C)n(C)n5)cc4P(C)(C)=O)n3)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.Cc1cc(-c2ccc(Nc3nc(Cl)ncc3Br)c(P(C)(C)=O)c2)nn1C.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C39H51BrN11O2P.C22H34N6O.C17H18BrClN5OP.C7H8O3S.C4H10O/c1-8-51-25-28(23-42-51)30-21-34(36(53-5)22-35(30)50-13-11-29(12-14-50)49-17-15-47(3)16-18-49)44-39-41-24-31(40)38(45-39)43-32-10-9-27(20-37(32)54(6,7)52)33-19-26(2)48(4)46-33;1-4-28-16-17(15-24-28)19-13-20(23)22(29-3)14-21(19)27-7-5-18(6-8-27)26-11-9-25(2)10-12-26;1-10-7-14(23-24(10)2)11-5-6-13(15(8-11)26(3,4)25)21-16-12(18)9-20-17(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h9-10,19-25,29H,8,11-18H2,1-7H3,(H2,41,43,44,45);13-16,18H,4-12,23H2,1-3H3;5-9H,1-4H3,(H,20,21,22);2-5H,1H3,(H,8,9,10);5H,2-4H2,1H3
• InChIKey: FWSXJEFUYUUYFX-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 331.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1916.37
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCCO.CCn1cc(-c2cc(N)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.CCn1cc(-c2cc(Nc3ncc(Br)c(Nc4ccc(-c5cc(C)n(C)n5)cc4P(C)(C)=O)n3)c(OC)cc2N2CCC(N3CCN(C)CC3)CC2)cn1.Cc1cc(-c2ccc(Nc3nc(Cl)ncc3Br)c(P(C)(C)=O)c2)nn1C.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 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?

The InChIKey is FWSXJEFUYUUYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51BrN11O2P.C22H34N6O.C17H18BrClN5OP.C7H8O3S.C4H10O/c1-8-51-25-28(23-42-51)30-21-34(36(53-5)22-35(30)50-13-11-29(12-14-50)49-17-15-47(3)16-18-49)44-39-41-24-31(40)38(45-39)43-32-10-9-27(20-37(32)54(6,7)52)33-19-26(2)48(4)46-33;1-4-28-16-17(15-24-28)19-13-20(23)22(29-3)14-21(19)27-7-5-18(6-8-27)26-11-9-25(2)10-12-26;1-10-7-14(23-24(10)2)11-5-6-13(15(8-11)26(3,4)25)21-16-12(18)9-20-17(19)22-16;1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h9-10,19-25,29H,8,11-18H2,1-7H3,(H2,41,43,44,45);13-16,18H,4-12,23H2,1-3H3;5-9H,1-4H3,(H,20,21,22);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-(1,5-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?

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 has a molecular weight of 1916.37 g/mol, XLogP of 15.78, 23 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167615981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).