5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

C24H29ClN5O3PS — CID 170078731

About 5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 170078731) has the molecular formula C24H29ClN5O3PS and a molecular weight of 534.02 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-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-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 170078731
• Molecular Formula: C24H29ClN5O3PS
• Molecular Weight: 534.02 g/mol
• Exact Mass: 533.14
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(S(C)=O)cc3OP(C)C)n1)CN(C)CC2
• InChI: InChI=1S/C24H29ClN5O3PS/c1-30-9-8-15-11-21(32-2)20(10-16(15)14-30)28-24-26-13-18(25)23(29-24)27-19-7-6-17(35(5)31)12-22(19)33-34(3)4/h6-7,10-13H,8-9,14H2,1-5H3,(H2,26,27,28,29)
• InChIKey: BURYDAZKMDENDW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methylsulfinylphenyl)-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-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 170078731) is 5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-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-methylsulfinylphenyl)-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-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(S(C)=O)cc3OP(C)C)n1)CN(C)CC2.

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

The InChIKey is BURYDAZKMDENDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN5O3PS/c1-30-9-8-15-11-21(32-2)20(10-16(15)14-30)28-24-26-13-18(25)23(29-24)27-19-7-6-17(35(5)31)12-22(19)33-34(3)4/h6-7,10-13H,8-9,14H2,1-5H3,(H2,26,27,28,29).

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

5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 534.02 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphanyloxy-4-methylsulfinylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170078731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).