4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol

C19H26FN7O — CID 67003227

IUPAC4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol
SMILESCCn1cnc2c(NCc3cc(F)ccc3N)nc(NCCC(C)(C)O)nc21
InChIInChI=1S/C19H26FN7O/c1-4-27-11-24-15-16(23-10-12-9-13(20)5-6-14(12)21)25-18(26-17(15)27)22-8-7-19(2,3)28/h5-6,9,11,28H,4,7-8,10,21H2,1-3H3,(H2,22,23,25,26)
InChIKeyJDGYMEHPDOQKRJ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.75
Rot. Bonds8

About 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol

4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol (PubChem CID 67003227) has the molecular formula C19H26FN7O and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol
PubChem CID67003227
Molecular FormulaC19H26FN7O
Molecular Weight387.46 g/mol
Exact Mass387.22
IUPAC Name4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol
SMILESCCn1cnc2c(NCc3cc(F)ccc3N)nc(NCCC(C)(C)O)nc21
InChIInChI=1S/C19H26FN7O/c1-4-27-11-24-15-16(23-10-12-9-13(20)5-6-14(12)21)25-18(26-17(15)27)22-8-7-19(2,3)28/h5-6,9,11,28H,4,7-8,10,21H2,1-3H3,(H2,22,23,25,26)
InChIKeyJDGYMEHPDOQKRJ-UHFFFAOYSA-N
XLogP2.75
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 67002936
4-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]-2-methylbutan-2-ol
CID 67002925
4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
CID 67002141
3-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 67003162
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002615
2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
CID 90936001
3-[[6-[(2-amino-5-methylphenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002939
3-[[6-[(2-amino-5-chlorophenyl)methylamino]-9-methylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 67002003
4-[[9-cyclopentyl-6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
CID 90332690
4-[[6-[(2-amino-5-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]-2-methylpentan-2-ol
CID 46927425
9-ethyl-2-N-[2-(2-fluorophenyl)ethyl]purine-2,6-diamine
CID 18440348
9-ethyl-N-[(4-fluorophenyl)methyl]purin-6-amine
CID 155980707

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol (CID 67003227) is 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol is CCn1cnc2c(NCc3cc(F)ccc3N)nc(NCCC(C)(C)O)nc21.
What is the InChIKey of 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol?
The InChIKey is JDGYMEHPDOQKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7O/c1-4-27-11-24-15-16(23-10-12-9-13(20)5-6-14(12)21)25-18(26-17(15)27)22-8-7-19(2,3)28/h5-6,9,11,28H,4,7-8,10,21H2,1-3H3,(H2,22,23,25,26).
What are the key properties of 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol?
4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol has a molecular weight of 387.46 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-amino-5-fluorophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 67003227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).