2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol

C24H28IN7O — CID 67002602

IUPAC2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H28IN7O/c1-15(2)20(13-33)29-24-30-22(27-11-17-10-18(25)8-9-19(17)26)21-23(31-24)32(14-28-21)12-16-6-4-3-5-7-16/h3-10,14-15,20,33H,11-13,26H2,1-2H3,(H2,27,29,30,31)
InChIKeyJNZMVRVIDGQYGL-UHFFFAOYSA-N
MW557.44 g/mol
LogP4.10
Rot. Bonds9

About 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol

2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 67002602) has the molecular formula C24H28IN7O and a molecular weight of 557.44 g/mol. Its IUPAC name is 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID67002602
Molecular FormulaC24H28IN7O
Molecular Weight557.44 g/mol
Exact Mass557.14
IUPAC Name2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C24H28IN7O/c1-15(2)20(13-33)29-24-30-22(27-11-17-10-18(25)8-9-19(17)26)21-23(31-24)32(14-28-21)12-16-6-4-3-5-7-16/h3-10,14-15,20,33H,11-13,26H2,1-2H3,(H2,27,29,30,31)
InChIKeyJNZMVRVIDGQYGL-UHFFFAOYSA-N
XLogP4.10
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 54.10
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 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol (CID 67002602) is 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is JNZMVRVIDGQYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28IN7O/c1-15(2)20(13-33)29-24-30-22(27-11-17-10-18(25)8-9-19(17)26)21-23(31-24)32(14-28-21)12-16-6-4-3-5-7-16/h3-10,14-15,20,33H,11-13,26H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol?
2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 557.44 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 67002602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).