9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

C19H20FIN6O2 — CID 90085114

IUPAC9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCNCC1CC1
InChIInChI=1S/C19H20FIN6O2/c20-19-25-17(22)16-18(26-19)27(4-3-23-8-10-1-2-10)15(24-16)6-11-5-13-14(7-12(11)21)29-9-28-13/h5,7,10,23H,1-4,6,8-9H2,(H2,22,25,26)
InChIKeyPWEFHTJNZSVPNG-UHFFFAOYSA-N
MW510.31 g/mol
LogP2.47
Rot. Bonds7

About 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine

9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 90085114) has the molecular formula C19H20FIN6O2 and a molecular weight of 510.31 g/mol. Its IUPAC name is 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID90085114
Molecular FormulaC19H20FIN6O2
Molecular Weight510.31 g/mol
Exact Mass510.07
IUPAC Name9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCNCC1CC1
InChIInChI=1S/C19H20FIN6O2/c20-19-25-17(22)16-18(26-19)27(4-3-23-8-10-1-2-10)15(24-16)6-11-5-13-14(7-12(11)21)29-9-28-13/h5,7,10,23H,1-4,6,8-9H2,(H2,22,25,26)
InChIKeyPWEFHTJNZSVPNG-UHFFFAOYSA-N
XLogP2.47
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 90085114) is 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCNCC1CC1.
What is the InChIKey of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is PWEFHTJNZSVPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FIN6O2/c20-19-25-17(22)16-18(26-19)27(4-3-23-8-10-1-2-10)15(24-16)6-11-5-13-14(7-12(11)21)29-9-28-13/h5,7,10,23H,1-4,6,8-9H2,(H2,22,25,26).
What are the key properties of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 510.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 90085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).