5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine

C29H35ClN7O3P — CID 166627520

About 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (PubChem CID 166627520) has the molecular formula C29H35ClN7O3P and a molecular weight of 596.07 g/mol. Its IUPAC name is 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 166627520
• Molecular Formula: C29H35ClN7O3P
• Molecular Weight: 596.07 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
• SMILES: CCP(=O)(CC)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C29H35ClN7O3P/c1-5-41(38,6-2)27-10-8-7-9-23(27)33-28-22(30)18-31-29(35-28)34-24-15-21(20-17-32-36(3)19-20)25(16-26(24)39-4)37-11-13-40-14-12-37/h7-10,15-19H,5-6,11-14H2,1-4H3,(H2,31,33,34,35)
• InChIKey: DCFOJAIMOGNIPT-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.07
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
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-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine (CID 166627520) is 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is CCP(=O)(CC)c1ccccc1Nc1nc(Nc2cc(-c3cnn(C)c3)c(N3CCOCC3)cc2OC)ncc1Cl.

What is the InChIKey of 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

The InChIKey is DCFOJAIMOGNIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN7O3P/c1-5-41(38,6-2)27-10-8-7-9-23(27)33-28-22(30)18-31-29(35-28)34-24-15-21(20-17-32-36(3)19-20)25(16-26(24)39-4)37-11-13-40-14-12-37/h7-10,15-19H,5-6,11-14H2,1-4H3,(H2,31,33,34,35).

What are the key properties of 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine has a molecular weight of 596.07 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166627520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).