4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C74H102BBrCl2N18O6P2S2 — CID 167603241

About 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 167603241) has the molecular formula C74H102BBrCl2N18O6P2S2 and a molecular weight of 1627.45 g/mol. Its IUPAC name is 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167603241
• Molecular Formula: C74H102BBrCl2N18O6P2S2
• Molecular Weight: 1627.45 g/mol
• Exact Mass: 1624.58
• IUPAC Name: 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccc(-c4csc(N)n4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc(Nc2ncc(Cl)c(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Nc1nc(Br)cs1
• InChI: InChI=1S/C37H54BClN7O4P.C34H45ClN9O2PS.C3H3BrN2S/c1-10-25-21-30(32(48-7)23-31(25)46-15-13-27(14-16-46)45-19-17-44(6)18-20-45)42-35-40-24-28(39)34(43-35)41-29-12-11-26(22-33(29)51(8,9)47)38-49-36(2,3)37(4,5)50-38;1-6-22-17-27(30(46-3)19-29(22)44-11-9-24(10-12-44)43-15-13-42(2)14-16-43)40-34-37-20-25(35)32(41-34)38-26-8-7-23(18-31(26)47(4,5)45)28-21-48-33(36)39-28;4-2-1-7-3(5)6-2/h11-12,21-24,27H,10,13-20H2,1-9H3,(H2,40,41,42,43);7-8,17-21,24H,6,9-16H2,1-5H3,(H2,36,39)(H2,37,38,40,41);1H,(H2,5,6)
• InChIKey: KAFQVOSCVGAKRP-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 268.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1627.45
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 167603241) is 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Cl)c(Nc3ccc(-c4csc(N)n4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.CCc1cc(Nc2ncc(Cl)c(Nc3ccc(B4OC(C)(C)C(C)(C)O4)cc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Nc1nc(Br)cs1.

What is the InChIKey of 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is KAFQVOSCVGAKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BClN7O4P.C34H45ClN9O2PS.C3H3BrN2S/c1-10-25-21-30(32(48-7)23-31(25)46-15-13-27(14-16-46)45-19-17-44(6)18-20-45)42-35-40-24-28(39)34(43-35)41-29-12-11-26(22-33(29)51(8,9)47)38-49-36(2,3)37(4,5)50-38;1-6-22-17-27(30(46-3)19-29(22)44-11-9-24(10-12-44)43-15-13-42(2)14-16-43)40-34-37-20-25(35)32(41-34)38-26-8-7-23(18-31(26)47(4,5)45)28-21-48-33(36)39-28;4-2-1-7-3(5)6-2/h11-12,21-24,27H,10,13-20H2,1-9H3,(H2,40,41,42,43);7-8,17-21,24H,6,9-16H2,1-5H3,(H2,36,39)(H2,37,38,40,41);1H,(H2,5,6).

What are the key properties of 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 1627.45 g/mol, XLogP of 13.80, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(2-amino-1,3-thiazol-4-yl)-2-dimethylphosphorylphenyl]-5-chloro-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;4-bromo-1,3-thiazol-2-amine;5-chloro-4-N-[2-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167603241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).