2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine

C20H22FIN6O3 — CID 146676695

IUPAC2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCOCC1
InChIInChI=1S/C20H22FIN6O3/c21-20-25-18(23)17-19(26-20)28(3-1-2-27-4-6-29-7-5-27)16(24-17)9-12-8-14-15(10-13(12)22)31-11-30-14/h8,10H,1-7,9,11H2,(H2,23,25,26)
InChIKeyCMRAENCUOOKXQN-UHFFFAOYSA-N
MW540.34 g/mol
LogP2.19
Rot. Bonds6

About 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine

2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine (PubChem CID 146676695) has the molecular formula C20H22FIN6O3 and a molecular weight of 540.34 g/mol. Its IUPAC name is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine
PubChem CID146676695
Molecular FormulaC20H22FIN6O3
Molecular Weight540.34 g/mol
Exact Mass540.08
IUPAC Name2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCOCC1
InChIInChI=1S/C20H22FIN6O3/c21-20-25-18(23)17-19(26-20)28(3-1-2-27-4-6-29-7-5-27)16(24-17)9-12-8-14-15(10-13(12)22)31-11-30-14/h8,10H,1-7,9,11H2,(H2,23,25,26)
InChIKeyCMRAENCUOOKXQN-UHFFFAOYSA-N
XLogP2.19
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine?
The IUPAC name of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine (CID 146676695) is 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine?
The canonical SMILES for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)OCO3)n2CCCN1CCOCC1.
What is the InChIKey of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine?
The InChIKey is CMRAENCUOOKXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FIN6O3/c21-20-25-18(23)17-19(26-20)28(3-1-2-27-4-6-29-7-5-27)16(24-17)9-12-8-14-15(10-13(12)22)31-11-30-14/h8,10H,1-7,9,11H2,(H2,23,25,26).
What are the key properties of 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine?
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine has a molecular weight of 540.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-(3-morpholin-4-ylpropyl)purin-6-amine is sourced from PubChem (CID 146676695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).