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

C26H27BrN7O4P — CID 164550565

IUPAC2-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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)OC[C@H]1COCCN21
InChIInChI=1S/C26H27BrN7O4P/c1-36-21-11-20-22(38-14-15-13-37-9-8-34(15)20)10-19(21)32-26-30-12-16(27)25(33-26)31-18-5-4-17-23(29-7-6-28-17)24(18)39(2,3)35/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,30,31,32,33)/t15-/m1/s1
InChIKeyPNSOVJMCIDXUPU-OAHLLOKOSA-N
MW612.43 g/mol
LogP4.52
Rot. Bonds6

About 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

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 (PubChem CID 164550565) has the molecular formula C26H27BrN7O4P and a molecular weight of 612.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID164550565
Molecular FormulaC26H27BrN7O4P
Molecular Weight612.43 g/mol
Exact Mass611.10
IUPAC Name2-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
SMILESCOc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)OC[C@H]1COCCN21
InChIInChI=1S/C26H27BrN7O4P/c1-36-21-11-20-22(38-14-15-13-37-9-8-34(15)20)10-19(21)32-26-30-12-16(27)25(33-26)31-18-5-4-17-23(29-7-6-28-17)24(18)39(2,3)35/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,30,31,32,33)/t15-/m1/s1
InChIKeyPNSOVJMCIDXUPU-OAHLLOKOSA-N
XLogP4.52
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-[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-[5-ethenyl-2-methoxy-4-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240181
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
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[6-methoxy-4-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]-2,3-dihydro-1,4-benzoxazin-7-yl]pyrimidine-2,4-diamine
CID 167134267
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-[2-methoxy-5-(4-methyl-4H-pyrazol-1-ium-1-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine
CID 168838667
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
[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 163847814
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)OC[C@H]1COCCN21.
What is the InChIKey of 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?
The InChIKey is PNSOVJMCIDXUPU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27BrN7O4P/c1-36-21-11-20-22(38-14-15-13-37-9-8-34(15)20)10-19(21)32-26-30-12-16(27)25(33-26)31-18-5-4-17-23(29-7-6-28-17)24(18)39(2,3)35/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H2,30,31,32,33)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164550565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).