5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C27H31BrN7O2P — CID 155743431

About 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155743431) has the molecular formula C27H31BrN7O2P and a molecular weight of 596.47 g/mol. Its IUPAC name is 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 155743431
• Molecular Formula: C27H31BrN7O2P
• Molecular Weight: 596.47 g/mol
• Exact Mass: 595.15
• IUPAC Name: 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CC[C@H](N(C)C)C2
• InChI: InChI=1S/C27H31BrN7O2P/c1-35(2)18-7-6-16-13-22(23(37-3)14-17(16)12-18)33-27-31-15-19(28)26(34-27)32-21-9-8-20-24(30-11-10-29-20)25(21)38(4,5)36/h8-11,13-15,18H,6-7,12H2,1-5H3,(H2,31,32,33,34)/t18-/m0/s1
• InChIKey: DCFXYJUKPMGCRA-SFHVURJKSA-N
• XLogP: 5.34
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.47
LogP ≤ 5	5.34
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 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 155743431) is 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CC[C@H](N(C)C)C2.

What is the InChIKey of 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is DCFXYJUKPMGCRA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31BrN7O2P/c1-35(2)18-7-6-16-13-22(23(37-3)14-17(16)12-18)33-27-31-15-19(28)26(34-27)32-21-9-8-20-24(30-11-10-29-20)25(21)38(4,5)36/h8-11,13-15,18H,6-7,12H2,1-5H3,(H2,31,32,33,34)/t18-/m0/s1.

What are the key properties of 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 596.47 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[(6S)-6-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).