4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine

C30H32N9O4P — CID 175555894

IUPAC4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCOc1c(Nc2ncc(C)c(Nc3ccc4nccnc4c3OP(C)(C)=O)n2)cc(-c2cncnc2)cc1N1CCOCC1
InChIInChI=1S/C30H32N9O4P/c1-19-15-35-30(38-29(19)36-23-6-5-22-26(34-8-7-33-22)28(23)43-44(3,4)40)37-24-13-20(21-16-31-18-32-17-21)14-25(27(24)41-2)39-9-11-42-12-10-39/h5-8,13-18H,9-12H2,1-4H3,(H2,35,36,37,38)
InChIKeyPXOJSCWYMAADDQ-UHFFFAOYSA-N
MW613.62 g/mol
LogP5.43
Rot. Bonds9

About 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine

4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 175555894) has the molecular formula C30H32N9O4P and a molecular weight of 613.62 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID175555894
Molecular FormulaC30H32N9O4P
Molecular Weight613.62 g/mol
Exact Mass613.23
IUPAC Name4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine
SMILESCOc1c(Nc2ncc(C)c(Nc3ccc4nccnc4c3OP(C)(C)=O)n2)cc(-c2cncnc2)cc1N1CCOCC1
InChIInChI=1S/C30H32N9O4P/c1-19-15-35-30(38-29(19)36-23-6-5-22-26(34-8-7-33-22)28(23)43-44(3,4)40)37-24-13-20(21-16-31-18-32-17-21)14-25(27(24)41-2)39-9-11-42-12-10-39/h5-8,13-18H,9-12H2,1-4H3,(H2,35,36,37,38)
InChIKeyPXOJSCWYMAADDQ-UHFFFAOYSA-N
XLogP5.43
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-thiophen-3-ylphenyl)pyrimidine-2,4-diamine
CID 175105819
4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile
CID 175555875
4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146622874
N-[6-[[5-bromo-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 163518048
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
N-[6-[[5-chloro-2-[2-methoxy-5-methyl-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 165394633
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
N-(5-bromo-2-chloropyrimidin-4-yl)-5-dimethylphosphorylquinoxalin-6-amine;5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]pyrimidine-2,4-diamine;2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylaniline
CID 167542224
[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-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
5-cyclopropyl-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146624190
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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine (CID 175555894) is 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine is COc1c(Nc2ncc(C)c(Nc3ccc4nccnc4c3OP(C)(C)=O)n2)cc(-c2cncnc2)cc1N1CCOCC1.
What is the InChIKey of 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is PXOJSCWYMAADDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N9O4P/c1-19-15-35-30(38-29(19)36-23-6-5-22-26(34-8-7-33-22)28(23)43-44(3,4)40)37-24-13-20(21-16-31-18-32-17-21)14-25(27(24)41-2)39-9-11-42-12-10-39/h5-8,13-18H,9-12H2,1-4H3,(H2,35,36,37,38).
What are the key properties of 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine?
4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 613.62 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-dimethylphosphoryloxyquinoxalin-6-yl)-2-N-(2-methoxy-3-morpholin-4-yl-5-pyrimidin-5-ylphenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 175555894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).