5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

C26H31ClN5O4P — CID 170078648

About 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 170078648) has the molecular formula C26H31ClN5O4P and a molecular weight of 543.99 g/mol. Its IUPAC name is 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 170078648
• Molecular Formula: C26H31ClN5O4P
• Molecular Weight: 543.99 g/mol
• Exact Mass: 543.18
• IUPAC Name: 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OC4COC4)cc3OP(C)C)n1)CN(C)CC2
• InChI: InChI=1S/C26H31ClN5O4P/c1-32-8-7-16-10-23(33-2)22(9-17(16)13-32)30-26-28-12-20(27)25(31-26)29-21-6-5-18(35-19-14-34-15-19)11-24(21)36-37(3)4/h5-6,9-12,19H,7-8,13-15H2,1-4H3,(H2,28,29,30,31)
• InChIKey: DGNSQZSKCADDIU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.99
LogP ≤ 5	5.43
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-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 170078648) is 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OC4COC4)cc3OP(C)C)n1)CN(C)CC2.

What is the InChIKey of 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?

The InChIKey is DGNSQZSKCADDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN5O4P/c1-32-8-7-16-10-23(33-2)22(9-17(16)13-32)30-26-28-12-20(27)25(31-26)29-21-6-5-18(35-19-14-34-15-19)11-24(21)36-37(3)4/h5-6,9-12,19H,7-8,13-15H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 543.99 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-dimethylphosphanyloxy-4-(oxetan-3-yloxy)phenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170078648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).