5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride

C31H35BrClN8O2P — CID 175479702

About 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride

5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride (PubChem CID 175479702) has the molecular formula C31H35BrClN8O2P and a molecular weight of 698.01 g/mol. Its IUPAC name is 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
• PubChem CID: 175479702
• Molecular Formula: C31H35BrClN8O2P
• Molecular Weight: 698.01 g/mol
• Exact Mass: 696.15
• IUPAC Name: 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride
• SMILES: COc1cc(N2CCNCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.Cl
• InChI: InChI=1S/C31H34BrN8O2P.ClH/c1-39-19-21(17-35-39)23-15-26(28(42-2)16-27(23)40-13-11-33-12-14-40)37-31-34-18-24(32)30(38-31)36-25-10-9-20-7-5-6-8-22(20)29(25)43(3,4)41;/h5-10,15-19,33H,11-14H2,1-4H3,(H2,34,36,37,38);1H
• InChIKey: NIRHOXPRSJSVOM-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.01
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The IUPAC name of 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride (CID 175479702) is 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride.

What is the SMILES notation for 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The canonical SMILES for 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride is COc1cc(N2CCNCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.Cl.

What is the InChIKey of 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

The InChIKey is NIRHOXPRSJSVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN8O2P.ClH/c1-39-19-21(17-35-39)23-15-26(28(42-2)16-27(23)40-13-11-33-12-14-40)37-31-34-18-24(32)30(38-31)36-25-10-9-20-7-5-6-8-22(20)29(25)43(3,4)41;/h5-10,15-19,33H,11-14H2,1-4H3,(H2,34,36,37,38);1H.

What are the key properties of 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride?

5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 698.01 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-piperazin-1-ylphenyl]pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 175479702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).