N-benzyl-9-cyclopentyl-2-iodopurin-6-amine

C17H18IN5 — CID 6538908

IUPACN-benzyl-9-cyclopentyl-2-iodopurin-6-amine
SMILESIc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C17H18IN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,21,22)
InChIKeyUGMXJNROXDAJKE-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.16
Rot. Bonds4

About N-benzyl-9-cyclopentyl-2-iodopurin-6-amine

N-benzyl-9-cyclopentyl-2-iodopurin-6-amine (PubChem CID 6538908) has the molecular formula C17H18IN5 and a molecular weight of 419.27 g/mol. Its IUPAC name is N-benzyl-9-cyclopentyl-2-iodopurin-6-amine.

Molecular Properties

Compound NameN-benzyl-9-cyclopentyl-2-iodopurin-6-amine
PubChem CID6538908
Molecular FormulaC17H18IN5
Molecular Weight419.27 g/mol
Exact Mass419.06
IUPAC NameN-benzyl-9-cyclopentyl-2-iodopurin-6-amine
SMILESIc1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C17H18IN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,21,22)
InChIKeyUGMXJNROXDAJKE-UHFFFAOYSA-N
XLogP4.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-cyclopentyl-2-iodopurin-6-amine?
The IUPAC name of N-benzyl-9-cyclopentyl-2-iodopurin-6-amine (CID 6538908) is N-benzyl-9-cyclopentyl-2-iodopurin-6-amine.
What is the SMILES notation for N-benzyl-9-cyclopentyl-2-iodopurin-6-amine?
The canonical SMILES for N-benzyl-9-cyclopentyl-2-iodopurin-6-amine is Ic1nc(NCc2ccccc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of N-benzyl-9-cyclopentyl-2-iodopurin-6-amine?
The InChIKey is UGMXJNROXDAJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5/c18-17-21-15(19-10-12-6-2-1-3-7-12)14-16(22-17)23(11-20-14)13-8-4-5-9-13/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,21,22).
What are the key properties of N-benzyl-9-cyclopentyl-2-iodopurin-6-amine?
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine has a molecular weight of 419.27 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-cyclopentyl-2-iodopurin-6-amine is sourced from PubChem (CID 6538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).