5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C28H30BrN8O2P — CID 167134157

IUPAC5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1c(Nc2nc(Nc3ccc4c(c3)OCC3CN(C5CC5)CCN43)ncc2Br)ccc2nccnc12
InChIInChI=1S/C28H30BrN8O2P/c1-40(2,38)26-22(7-6-21-25(26)31-10-9-30-21)34-27-20(29)14-32-28(35-27)33-17-3-8-23-24(13-17)39-16-19-15-36(18-4-5-18)11-12-37(19)23/h3,6-10,13-14,18-19H,4-5,11-12,15-16H2,1-2H3,(H2,32,33,34,35)
InChIKeyIHIDHQKAJPZTQW-UHFFFAOYSA-N
MW621.48 g/mol
LogP4.96
Rot. Bonds6

About 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 167134157) has the molecular formula C28H30BrN8O2P and a molecular weight of 621.48 g/mol. Its IUPAC name is 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
PubChem CID167134157
Molecular FormulaC28H30BrN8O2P
Molecular Weight621.48 g/mol
Exact Mass620.14
IUPAC Name5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1c(Nc2nc(Nc3ccc4c(c3)OCC3CN(C5CC5)CCN43)ncc2Br)ccc2nccnc12
InChIInChI=1S/C28H30BrN8O2P/c1-40(2,38)26-22(7-6-21-25(26)31-10-9-30-21)34-27-20(29)14-32-28(35-27)33-17-3-8-23-24(13-17)39-16-19-15-36(18-4-5-18)11-12-37(19)23/h3,6-10,13-14,18-19H,4-5,11-12,15-16H2,1-2H3,(H2,32,33,34,35)
InChIKeyIHIDHQKAJPZTQW-UHFFFAOYSA-N
XLogP4.96
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550615
2-N-[(4aR)-9-methoxy-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550565
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155426826
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-ethyl-2-fluoro-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidine-2,4-diamine
CID 155240830
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146624195
2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155743427
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-1-(1-methylazetidin-3-yl)-2,3-dihydroindol-5-yl]pyrimidine-2,4-diamine
CID 155427219
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[3-methoxy-6-methyl-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazin-2-yl]pyrimidine-2,4-diamine
CID 155240207
5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155239958
2-N-[4-[(3aR)-2-(oxetan-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 155427186
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155427084

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 167134157) is 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is CP(C)(=O)c1c(Nc2nc(Nc3ccc4c(c3)OCC3CN(C5CC5)CCN43)ncc2Br)ccc2nccnc12.
What is the InChIKey of 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is IHIDHQKAJPZTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN8O2P/c1-40(2,38)26-22(7-6-21-25(26)31-10-9-30-21)34-27-20(29)14-32-28(35-27)33-17-3-8-23-24(13-17)39-16-19-15-36(18-4-5-18)11-12-37(19)23/h3,6-10,13-14,18-19H,4-5,11-12,15-16H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 621.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167134157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).