2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C22H24BrClN5OP — CID 134564782

IUPAC2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCc2c(Br)cc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1
InChIInChI=1S/C22H24BrClN5OP/c1-29-9-8-16-14(13-29)10-15(11-17(16)23)26-22-25-12-18(24)21(28-22)27-19-6-4-5-7-20(19)31(2,3)30/h4-7,10-12H,8-9,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyKDXVHFUSESBPAJ-UHFFFAOYSA-N
MW520.80 g/mol
LogP5.62
Rot. Bonds5

About 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 134564782) has the molecular formula C22H24BrClN5OP and a molecular weight of 520.80 g/mol. Its IUPAC name is 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID134564782
Molecular FormulaC22H24BrClN5OP
Molecular Weight520.80 g/mol
Exact Mass519.06
IUPAC Name2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCc2c(Br)cc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1
InChIInChI=1S/C22H24BrClN5OP/c1-29-9-8-16-14(13-29)10-15(11-17(16)23)26-22-25-12-18(24)21(28-22)27-19-6-4-5-7-20(19)31(2,3)30/h4-7,10-12H,8-9,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyKDXVHFUSESBPAJ-UHFFFAOYSA-N
XLogP5.62
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 134564782) is 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCc2c(Br)cc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1.
What is the InChIKey of 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KDXVHFUSESBPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN5OP/c1-29-9-8-16-14(13-29)10-15(11-17(16)23)26-22-25-12-18(24)21(28-22)27-19-6-4-5-7-20(19)31(2,3)30/h4-7,10-12H,8-9,13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 520.80 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134564782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).