5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine

C24H27ClF2N5O3P — CID 170078612

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

5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 170078612) has the molecular formula C24H27ClF2N5O3P and a molecular weight of 537.94 g/mol. Its IUPAC name is 5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-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-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 170078612
• Molecular Formula: C24H27ClF2N5O3P
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.15
• IUPAC Name: 5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OC(F)F)cc3OP(C)C)n1)CN(C)CC2
• InChI: InChI=1S/C24H27ClF2N5O3P/c1-32-8-7-14-10-20(33-2)19(9-15(14)13-32)30-24-28-12-17(25)22(31-24)29-18-6-5-16(34-23(26)27)11-21(18)35-36(3)4/h5-6,9-12,23H,7-8,13H2,1-4H3,(H2,28,29,30,31)
• InChIKey: YNXJQDYEYBNEEG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 80.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	6.25
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-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-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-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 170078612) is 5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-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-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-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-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(OC(F)F)cc3OP(C)C)n1)CN(C)CC2.

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

The InChIKey is YNXJQDYEYBNEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N5O3P/c1-32-8-7-14-10-20(33-2)19(9-15(14)13-32)30-24-28-12-17(25)22(31-24)29-18-6-5-16(34-23(26)27)11-21(18)35-36(3)4/h5-6,9-12,23H,7-8,13H2,1-4H3,(H2,28,29,30,31).

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

5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 537.94 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphanyloxyphenyl]-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 170078612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).