5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C26H29ClN7O3P — CID 166630009

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166630009) has the molecular formula C26H29ClN7O3P and a molecular weight of 553.99 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166630009
• Molecular Formula: C26H29ClN7O3P
• Molecular Weight: 553.99 g/mol
• Exact Mass: 553.18
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCOCC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C26H29ClN7O3P/c1-36-23-13-22(34-8-10-37-11-9-34)18(17-14-29-30-15-17)12-21(23)32-26-28-16-19(27)25(33-26)31-20-6-4-5-7-24(20)38(2,3)35/h4-7,12-16H,8-11H2,1-3H3,(H,29,30)(H2,28,31,32,33)
• InChIKey: IBZAPXRBEJAYHN-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.99
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
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-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 166630009) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is IBZAPXRBEJAYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN7O3P/c1-36-23-13-22(34-8-10-37-11-9-34)18(17-14-29-30-15-17)12-21(23)32-26-28-16-19(27)25(33-26)31-20-6-4-5-7-24(20)38(2,3)35/h4-7,12-16H,8-11H2,1-3H3,(H,29,30)(H2,28,31,32,33).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 553.99 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-morpholin-4-yl-5-(1H-pyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166630009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).