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

C25H30IN7O — CID 67002615

IUPAC3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O
InChIInChI=1S/C25H30IN7O/c1-4-20(25(2,3)34)30-24-31-22(28-13-17-12-18(26)10-11-19(17)27)21-23(32-24)33(15-29-21)14-16-8-6-5-7-9-16/h5-12,15,20,34H,4,13-14,27H2,1-3H3,(H2,28,30,31,32)
InChIKeyYTAANWPHNDAZQW-UHFFFAOYSA-N
MW571.47 g/mol
LogP4.63
Rot. Bonds9

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

3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol (PubChem CID 67002615) has the molecular formula C25H30IN7O and a molecular weight of 571.47 g/mol. Its IUPAC name is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol
PubChem CID67002615
Molecular FormulaC25H30IN7O
Molecular Weight571.47 g/mol
Exact Mass571.16
IUPAC Name3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol
SMILESCCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O
InChIInChI=1S/C25H30IN7O/c1-4-20(25(2,3)34)30-24-31-22(28-13-17-12-18(26)10-11-19(17)27)21-23(32-24)33(15-29-21)14-16-8-6-5-7-9-16/h5-12,15,20,34H,4,13-14,27H2,1-3H3,(H2,28,30,31,32)
InChIKeyYTAANWPHNDAZQW-UHFFFAOYSA-N
XLogP4.63
TPSA113.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 54.63
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-benzylpurin-2-yl]amino]-2-methylpentan-2-ol?
The IUPAC name of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol (CID 67002615) is 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol.
What is the SMILES notation for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol?
The canonical SMILES for 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol is CCC(Nc1nc(NCc2cc(I)ccc2N)c2ncn(Cc3ccccc3)c2n1)C(C)(C)O.
What is the InChIKey of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol?
The InChIKey is YTAANWPHNDAZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30IN7O/c1-4-20(25(2,3)34)30-24-31-22(28-13-17-12-18(26)10-11-19(17)27)21-23(32-24)33(15-29-21)14-16-8-6-5-7-9-16/h5-12,15,20,34H,4,13-14,27H2,1-3H3,(H2,28,30,31,32).
What are the key properties of 3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol?
3-[[6-[(2-amino-5-iodophenyl)methylamino]-9-benzylpurin-2-yl]amino]-2-methylpentan-2-ol has a molecular weight of 571.47 g/mol, XLogP of 4.63, 9 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-benzylpurin-2-yl]amino]-2-methylpentan-2-ol is sourced from PubChem (CID 67002615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).