2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C28H35BrClN6OP — CID 142373140

About 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 142373140) has the molecular formula C28H35BrClN6OP and a molecular weight of 617.96 g/mol. Its IUPAC name is 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 142373140
• Molecular Formula: C28H35BrClN6OP
• Molecular Weight: 617.96 g/mol
• Exact Mass: 616.15
• IUPAC Name: 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc1Br)CC2
• InChI: InChI=1S/C28H35BrClN6OP/c1-35-14-10-28(11-15-35)12-16-36(17-13-28)24-9-8-20(18-21(24)29)32-27-31-19-22(30)26(34-27)33-23-6-4-5-7-25(23)38(2,3)37/h4-9,18-19H,10-17H2,1-3H3,(H2,31,32,33,34)
• InChIKey: YKFJVSDDEAVOIU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.96
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 142373140) is 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc1Br)CC2.

What is the InChIKey of 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is YKFJVSDDEAVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrClN6OP/c1-35-14-10-28(11-15-35)12-16-36(17-13-28)24-9-8-20(18-21(24)29)32-27-31-19-22(30)26(34-27)33-23-6-4-5-7-25(23)38(2,3)37/h4-9,18-19H,10-17H2,1-3H3,(H2,31,32,33,34).

What are the key properties of 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 617.96 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-bromo-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 142373140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).