N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride

C24H29ClFN6O4PS — CID 170078584

About N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride

N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride (PubChem CID 170078584) has the molecular formula C24H29ClFN6O4PS and a molecular weight of 583.03 g/mol. Its IUPAC name is N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride
• PubChem CID: 170078584
• Molecular Formula: C24H29ClFN6O4PS
• Molecular Weight: 583.03 g/mol
• Exact Mass: 582.14
• IUPAC Name: N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N(C)S(=O)(=O)F)cc3OP(C)C)n1)CN(C)CC2
• InChI: InChI=1S/C24H29ClFN6O4PS/c1-31-9-8-15-11-21(35-3)20(10-16(15)14-31)29-24-27-13-18(25)23(30-24)28-19-7-6-17(32(2)38(26,33)34)12-22(19)36-37(4)5/h6-7,10-13H,8-9,14H2,1-5H3,(H2,27,28,29,30)
• InChIKey: XCJLTNYGZGBVTA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	5.30
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 N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride?

The IUPAC name of N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride (CID 170078584) is N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride.

What is the SMILES notation for N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride?

The canonical SMILES for N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N(C)S(=O)(=O)F)cc3OP(C)C)n1)CN(C)CC2.

What is the InChIKey of N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride?

The InChIKey is XCJLTNYGZGBVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN6O4PS/c1-31-9-8-15-11-21(35-3)20(10-16(15)14-31)29-24-27-13-18(25)23(30-24)28-19-7-6-17(32(2)38(26,33)34)12-22(19)36-37(4)5/h6-7,10-13H,8-9,14H2,1-5H3,(H2,27,28,29,30).

What are the key properties of N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride?

N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride has a molecular weight of 583.03 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphanyloxyphenyl]-N-methylsulfamoyl fluoride is sourced from PubChem (CID 170078584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).