5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine

C30H36BrN10O3P — CID 175988466

About 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 175988466) has the molecular formula C30H36BrN10O3P and a molecular weight of 695.56 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 175988466
• Molecular Formula: C30H36BrN10O3P
• Molecular Weight: 695.56 g/mol
• Exact Mass: 694.19
• IUPAC Name: 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N(C)CCN(C)C)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2OP(C)(C)=O)n1
• InChI: InChI=1S/C30H36BrN10O3P/c1-39(2)12-13-40(3)25-15-26(43-5)24(14-20(25)19-16-35-41(4)18-19)37-30-34-17-21(31)29(38-30)36-23-9-8-22-27(33-11-10-32-22)28(23)44-45(6,7)42/h8-11,14-18H,12-13H2,1-7H3,(H2,34,36,37,38)
• InChIKey: ARTSFCRXTFYFOU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 135.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 175988466) is 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(N(C)CCN(C)C)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2OP(C)(C)=O)n1.

What is the InChIKey of 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is ARTSFCRXTFYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN10O3P/c1-39(2)12-13-40(3)25-15-26(43-5)24(14-20(25)19-16-35-41(4)18-19)37-30-34-17-21(31)29(38-30)36-23-9-8-22-27(33-11-10-32-22)28(23)44-45(6,7)42/h8-11,14-18H,12-13H2,1-7H3,(H2,34,36,37,38).

What are the key properties of 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 695.56 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175988466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).