4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol

C20H28IN7O — CID 67002936

IUPAC4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCn1cnc2c(NCc3cc(I)ccc3N)nc(NCC(C)C(C)(C)O)nc21
InChIInChI=1S/C20H28IN7O/c1-5-28-11-25-16-17(23-10-13-8-14(21)6-7-15(13)22)26-19(27-18(16)28)24-9-12(2)20(3,4)29/h6-8,11-12,29H,5,9-10,22H2,1-4H3,(H2,23,24,26,27)
InChIKeyRAIYWJPKQGVGLA-UHFFFAOYSA-N
MW509.40 g/mol
LogP3.46
Rot. Bonds8

About 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol

4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol (PubChem CID 67002936) has the molecular formula C20H28IN7O and a molecular weight of 509.40 g/mol. Its IUPAC name is 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
PubChem CID67002936
Molecular FormulaC20H28IN7O
Molecular Weight509.40 g/mol
Exact Mass509.14
IUPAC Name4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCn1cnc2c(NCc3cc(I)ccc3N)nc(NCC(C)C(C)(C)O)nc21
InChIInChI=1S/C20H28IN7O/c1-5-28-11-25-16-17(23-10-13-8-14(21)6-7-15(13)22)26-19(27-18(16)28)24-9-12(2)20(3,4)29/h6-8,11-12,29H,5,9-10,22H2,1-4H3,(H2,23,24,26,27)
InChIKeyRAIYWJPKQGVGLA-UHFFFAOYSA-N
XLogP3.46
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol with MolForge

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Related Compounds

CID 160355
CID 160355
CID 4592
CID 4592
CID 44592366
CID 44592366
CID 24983461
CID 24983461
CID 5097
CID 5097
CID 10137573
CID 10137573
CID 2422
CID 2422
CID 6610355
CID 6610355
CID 6538923
CID 6538923
CID 6538924
CID 6538924
CID 6538925
CID 6538925
CID 6538933
CID 6538933

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol (CID 67002936) is 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol is CCn1cnc2c(NCc3cc(I)ccc3N)nc(NCC(C)C(C)(C)O)nc21.
What is the InChIKey of 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The InChIKey is RAIYWJPKQGVGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28IN7O/c1-5-28-11-25-16-17(23-10-13-8-14(21)6-7-15(13)22)26-19(27-18(16)28)24-9-12(2)20(3,4)29/h6-8,11-12,29H,5,9-10,22H2,1-4H3,(H2,23,24,26,27).
What are the key properties of 4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
4-[[6-[(2-amino-5-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol has a molecular weight of 509.40 g/mol, XLogP of 3.46, 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-iodophenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 67002936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).