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5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine

C28H31BrN7O3P — CID 155426940

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CCN(C1CCOC1)C2
InChIInChI=1S/C28H31BrN7O3P/c1-38-24-13-18-15-36(19-7-11-39-16-19)10-6-17(18)12-23(24)34-28-32-14-20(29)27(35-28)33-22-5-4-21-25(31-9-8-30-21)26(22)40(2,3)37/h4-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-3H3,(H2,32,33,34,35)
InChIKeyMSEZAHAJVZKKOZ-UHFFFAOYSA-N
MW624.48 g/mol
LogP5.07
Rot. Bonds7

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine (PubChem CID 155426940) has the molecular formula C28H31BrN7O3P and a molecular weight of 624.48 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine
PubChem CID155426940
Molecular FormulaC28H31BrN7O3P
Molecular Weight624.48 g/mol
Exact Mass623.14
IUPAC Name5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CCN(C1CCOC1)C2
InChIInChI=1S/C28H31BrN7O3P/c1-38-24-13-18-15-36(19-7-11-39-16-19)10-6-17(18)12-23(24)34-28-32-14-20(29)27(35-28)33-22-5-4-21-25(31-9-8-30-21)26(22)40(2,3)37/h4-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-3H3,(H2,32,33,34,35)
InChIKeyMSEZAHAJVZKKOZ-UHFFFAOYSA-N
XLogP5.07
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine (CID 155426940) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)CCN(C1CCOC1)C2.
What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?
The InChIKey is MSEZAHAJVZKKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN7O3P/c1-38-24-13-18-15-36(19-7-11-39-16-19)10-6-17(18)12-23(24)34-28-32-14-20(29)27(35-28)33-22-5-4-21-25(31-9-8-30-21)26(22)40(2,3)37/h4-5,8-9,12-14,19H,6-7,10-11,15-16H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine has a molecular weight of 624.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[7-methoxy-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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