3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide

C21H22FIN6O2 — CID 70855823

IUPAC3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H22FIN6O2/c1-10(2)25-17(31)5-6-29-16(26-18-19(24)27-21(22)28-20(18)29)9-12-7-13-11(8-14(12)23)3-4-15(13)30/h7-8,10H,3-6,9H2,1-2H3,(H,25,31)(H2,24,27,28)
InChIKeyMOHCPOKYXFXZAO-UHFFFAOYSA-N
MW536.35 g/mol
LogP2.79
Rot. Bonds6

About 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide

3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide (PubChem CID 70855823) has the molecular formula C21H22FIN6O2 and a molecular weight of 536.35 g/mol. Its IUPAC name is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
PubChem CID70855823
Molecular FormulaC21H22FIN6O2
Molecular Weight536.35 g/mol
Exact Mass536.08
IUPAC Name3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H22FIN6O2/c1-10(2)25-17(31)5-6-29-16(26-18-19(24)27-21(22)28-20(18)29)9-12-7-13-11(8-14(12)23)3-4-15(13)30/h7-8,10H,3-6,9H2,1-2H3,(H,25,31)(H2,24,27,28)
InChIKeyMOHCPOKYXFXZAO-UHFFFAOYSA-N
XLogP2.79
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide 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 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide (CID 70855823) is 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(Cc2cc3c(cc2I)CCC3=O)nc2c(N)nc(F)nc21.
What is the InChIKey of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide?
The InChIKey is MOHCPOKYXFXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FIN6O2/c1-10(2)25-17(31)5-6-29-16(26-18-19(24)27-21(22)28-20(18)29)9-12-7-13-11(8-14(12)23)3-4-15(13)30/h7-8,10H,3-6,9H2,1-2H3,(H,25,31)(H2,24,27,28).
What are the key properties of 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide?
3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide has a molecular weight of 536.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-2-fluoro-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 70855823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).