5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C36H51BrN7OPS — CID 167252013

About 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 167252013) has the molecular formula C36H51BrN7OPS and a molecular weight of 740.80 g/mol. Its IUPAC name is 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• PubChem CID: 167252013
• Molecular Formula: C36H51BrN7OPS
• Molecular Weight: 740.80 g/mol
• Exact Mass: 739.28
• IUPAC Name: 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc(C4CC4)cc3P(C)C)n2)c(OC)cc1N1CCC(N2CCN(CCSC)CC2)CC1
• InChI: InChI=1S/C36H51BrN7OPS/c1-6-25-21-31(33(45-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-47-5)40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)46(3)4/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41)
• InChIKey: KSZYPNPKPXWUEY-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.80
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 167252013) is 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc(C4CC4)cc3P(C)C)n2)c(OC)cc1N1CCC(N2CCN(CCSC)CC2)CC1.

What is the InChIKey of 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

The InChIKey is KSZYPNPKPXWUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BrN7OPS/c1-6-25-21-31(33(45-2)23-32(25)44-13-11-28(12-14-44)43-17-15-42(16-18-43)19-20-47-5)40-36-38-24-29(37)35(41-36)39-30-10-9-27(26-7-8-26)22-34(30)46(3)4/h9-10,21-24,26,28H,6-8,11-20H2,1-5H3,(H2,38,39,40,41).

What are the key properties of 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 740.80 g/mol, XLogP of 7.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphanylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(2-methylsulfanylethyl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167252013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).