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

C21H23F2IN6 — CID 121353220

IUPAC9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3F)n2CCNCC1CC1
InChIInChI=1S/C21H23F2IN6/c22-15-4-3-12-8-16(24)13(7-14(12)15)9-17-27-18-19(25)28-21(23)29-20(18)30(17)6-5-26-10-11-1-2-11/h7-8,11,15,26H,1-6,9-10H2,(H2,25,28,29)
InChIKeyWMZWCGKUMZMBEC-UHFFFAOYSA-N
MW524.36 g/mol
LogP3.70
Rot. Bonds7

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

9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (PubChem CID 121353220) has the molecular formula C21H23F2IN6 and a molecular weight of 524.36 g/mol. Its IUPAC name is 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
PubChem CID121353220
Molecular FormulaC21H23F2IN6
Molecular Weight524.36 g/mol
Exact Mass524.10
IUPAC Name9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
SMILESNc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3F)n2CCNCC1CC1
InChIInChI=1S/C21H23F2IN6/c22-15-4-3-12-8-16(24)13(7-14(12)15)9-17-27-18-19(25)28-21(23)29-20(18)30(17)6-5-26-10-11-1-2-11/h7-8,11,15,26H,1-6,9-10H2,(H2,25,28,29)
InChIKeyWMZWCGKUMZMBEC-UHFFFAOYSA-N
XLogP3.70
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
9-[4-(tert-butylamino)butyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353226
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 67115848
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]cyclopropanecarboxamide
CID 90072670
N-[2-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropanamide
CID 70855496
9-[4-(ethylamino)butyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 121353193
2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 122667894
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]propanamide
CID 70855493
N-[2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 90073115
9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
CID 121353257
2-[6-amino-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-9-yl]ethanesulfonamide
CID 70855683
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-tert-butylpropanamide
CID 70855489

Frequently Asked Questions

What is the IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?
The IUPAC name of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine (CID 121353220) is 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?
The canonical SMILES for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is Nc1nc(F)nc2c1nc(Cc1cc3c(cc1I)CCC3F)n2CCNCC1CC1.
What is the InChIKey of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?
The InChIKey is WMZWCGKUMZMBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2IN6/c22-15-4-3-12-8-16(24)13(7-14(12)15)9-17-27-18-19(25)28-21(23)29-20(18)30(17)6-5-26-10-11-1-2-11/h7-8,11,15,26H,1-6,9-10H2,(H2,25,28,29).
What are the key properties of 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine?
9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine has a molecular weight of 524.36 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(cyclopropylmethylamino)ethyl]-2-fluoro-8-[(3-fluoro-6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 121353220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).