4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine

C29H33N10O3P — CID 175555877

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 175555877) has the molecular formula C29H33N10O3P and a molecular weight of 600.62 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 175555877
• Molecular Formula: C29H33N10O3P
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.25
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine
• SMILES: COc1cc(C2CNCCO2)c(-c2cnn(C)c2)nc1Nc1ncc(C)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C29H33N10O3P/c1-17-13-33-29(37-27(17)35-21-7-6-20-25(32-9-8-31-20)26(21)43(4,5)40)38-28-22(41-3)12-19(23-15-30-10-11-42-23)24(36-28)18-14-34-39(2)16-18/h6-9,12-14,16,23,30H,10-11,15H2,1-5H3,(H2,33,35,36,37,38)
• InChIKey: MBUHWCXELIYISU-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 153.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine (CID 175555877) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine is COc1cc(C2CNCCO2)c(-c2cnn(C)c2)nc1Nc1ncc(C)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is MBUHWCXELIYISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N10O3P/c1-17-13-33-29(37-27(17)35-21-7-6-20-25(32-9-8-31-20)26(21)43(4,5)40)38-28-22(41-3)12-19(23-15-30-10-11-42-23)24(36-28)18-14-34-39(2)16-18/h6-9,12-14,16,23,30H,10-11,15H2,1-5H3,(H2,33,35,36,37,38).

What are the key properties of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine?

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 600.62 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-(1-methylpyrazol-4-yl)-5-morpholin-2-yl-2-pyridinyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 175555877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).