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

C74H99Br2ClN18O4P2 — CID 167600944

About 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

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 (PubChem CID 167600944) has the molecular formula C74H99Br2ClN18O4P2 and a molecular weight of 1561.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167600944
• Molecular Formula: C74H99Br2ClN18O4P2
• Molecular Weight: 1561.94 g/mol
• Exact Mass: 1558.56
• IUPAC Name: 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
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1N.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C3CC3)c(C)c2P(C)(C)=O)n1.Cc1c(C2CC2)ccc(Nc2nc(Cl)ncc2Br)c1P(C)(C)=O
• InChI: InChI=1S/C37H49BrN9O2P.C21H32N6O.C16H18BrClN3OP/c1-24-28(25-7-8-25)9-10-31(35(24)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-45(3)23-26)33(20-34(32)49-4)47-13-11-27(12-14-47)46-17-15-44(2)16-18-46;1-24-8-10-26(11-9-24)17-4-6-27(7-5-17)20-13-21(28-3)19(22)12-18(20)16-14-23-25(2)15-16;1-9-11(10-4-5-10)6-7-13(14(9)23(2,3)22)20-15-12(17)8-19-16(18)21-15/h9-10,19-23,25,27H,7-8,11-18H2,1-6H3,(H2,39,41,42,43);12-15,17H,4-11,22H2,1-3H3;6-8,10H,4-5H2,1-3H3,(H,19,20,21)
• InChIKey: JSONSLUDZMVIEP-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 221.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.94
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1N.COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C3CC3)c(C)c2P(C)(C)=O)n1.Cc1c(C2CC2)ccc(Nc2nc(Cl)ncc2Br)c1P(C)(C)=O.

What is the InChIKey of 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?

The InChIKey is JSONSLUDZMVIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49BrN9O2P.C21H32N6O.C16H18BrClN3OP/c1-24-28(25-7-8-25)9-10-31(35(24)50(5,6)48)41-36-30(38)22-39-37(43-36)42-32-19-29(26-21-40-45(3)23-26)33(20-34(32)49-4)47-13-11-27(12-14-47)46-17-15-44(2)16-18-46;1-24-8-10-26(11-9-24)17-4-6-27(7-5-17)20-13-21(28-3)19(22)12-18(20)16-14-23-25(2)15-16;1-9-11(10-4-5-10)6-7-13(14(9)23(2,3)22)20-15-12(17)8-19-16(18)21-15/h9-10,19-23,25,27H,7-8,11-18H2,1-6H3,(H2,39,41,42,43);12-15,17H,4-11,22H2,1-3H3;6-8,10H,4-5H2,1-3H3,(H,19,20,21).

What are the key properties of 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?

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 has a molecular weight of 1561.94 g/mol, XLogP of 13.75, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167600944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).