3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol

C23H32IN7O — CID 67002024

IUPAC3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(C3CCCCC3)c2n1)C(C)O
InChIInChI=1S/C23H32IN7O/c1-3-19(14(2)32)28-23-29-21(26-12-15-11-16(24)9-10-18(15)25)20-22(30-23)31(13-27-20)17-7-5-4-6-8-17/h9-11,13-14,17,19,32H,3-8,12,25H2,1-2H3,(H2,26,28,29,30)
InChIKeyUOJWRNBGGBNJSS-UHFFFAOYSA-N
MW549.46 g/mol
LogP4.70
Rot. Bonds8

About 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol

3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol (PubChem CID 67002024) has the molecular formula C23H32IN7O and a molecular weight of 549.46 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
PubChem CID67002024
Molecular FormulaC23H32IN7O
Molecular Weight549.46 g/mol
Exact Mass549.17
IUPAC Name3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(C3CCCCC3)c2n1)C(C)O
InChIInChI=1S/C23H32IN7O/c1-3-19(14(2)32)28-23-29-21(26-12-15-11-16(24)9-10-18(15)25)20-22(30-23)31(13-27-20)17-7-5-4-6-8-17/h9-11,13-14,17,19,32H,3-8,12,25H2,1-2H3,(H2,26,28,29,30)
InChIKeyUOJWRNBGGBNJSS-UHFFFAOYSA-N
XLogP4.70
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 54.70
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol (CID 67002024) is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(C3CCCCC3)c2n1)C(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is UOJWRNBGGBNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32IN7O/c1-3-19(14(2)32)28-23-29-21(26-12-15-11-16(24)9-10-18(15)25)20-22(30-23)31(13-27-20)17-7-5-4-6-8-17/h9-11,13-14,17,19,32H,3-8,12,25H2,1-2H3,(H2,26,28,29,30).
What are the key properties of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol?
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 549.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-cyclohexylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 67002024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).