3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide

C19H19F2IN6O — CID 70855687

IUPAC3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Cc2cc3c(cc2I)CCC3F)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H19F2IN6O/c1-24-15(29)4-5-28-14(25-16-17(23)26-19(21)27-18(16)28)8-10-6-11-9(7-13(10)22)2-3-12(11)20/h6-7,12H,2-5,8H2,1H3,(H,24,29)(H2,23,26,27)
InChIKeyHPDIWFMQKKKXCE-UHFFFAOYSA-N
MW512.30 g/mol
LogP2.84
Rot. Bonds5

About 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide

3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide (PubChem CID 70855687) has the molecular formula C19H19F2IN6O and a molecular weight of 512.30 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide
PubChem CID70855687
Molecular FormulaC19H19F2IN6O
Molecular Weight512.30 g/mol
Exact Mass512.06
IUPAC Name3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide
SMILESCNC(=O)CCn1c(Cc2cc3c(cc2I)CCC3F)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H19F2IN6O/c1-24-15(29)4-5-28-14(25-16-17(23)26-19(21)27-18(16)28)8-10-6-11-9(7-13(10)22)2-3-12(11)20/h6-7,12H,2-5,8H2,1H3,(H,24,29)(H2,23,26,27)
InChIKeyHPDIWFMQKKKXCE-UHFFFAOYSA-N
XLogP2.84
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide (CID 70855687) is 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide is CNC(=O)CCn1c(Cc2cc3c(cc2I)CCC3F)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide?
The InChIKey is HPDIWFMQKKKXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2IN6O/c1-24-15(29)4-5-28-14(25-16-17(23)26-19(21)27-18(16)28)8-10-6-11-9(7-13(10)22)2-3-12(11)20/h6-7,12H,2-5,8H2,1H3,(H,24,29)(H2,23,26,27).
What are the key properties of 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide?
3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide has a molecular weight of 512.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 70855687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).