3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide

C21H23FN6O2 — CID 123461441

IUPAC3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
SMILESCCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NC)C(=O)CC2
InChIInChI=1S/C21H23FN6O2/c1-3-11-8-12-4-5-15(29)14(12)9-13(11)10-16-25-18-19(23)26-21(22)27-20(18)28(16)7-6-17(30)24-2/h8-9H,3-7,10H2,1-2H3,(H,24,30)(H2,23,26,27)
InChIKeyPDWOQSIDOPNFAR-UHFFFAOYSA-N
MW410.45 g/mol
LogP1.97
Rot. Bonds6

About 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide

3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide (PubChem CID 123461441) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
PubChem CID123461441
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide
SMILESCCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NC)C(=O)CC2
InChIInChI=1S/C21H23FN6O2/c1-3-11-8-12-4-5-15(29)14(12)9-13(11)10-16-25-18-19(23)26-21(22)27-20(18)28(16)7-6-17(30)24-2/h8-9H,3-7,10H2,1-2H3,(H,24,30)(H2,23,26,27)
InChIKeyPDWOQSIDOPNFAR-UHFFFAOYSA-N
XLogP1.97
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide?
The IUPAC name of 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide (CID 123461441) is 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide?
The canonical SMILES for 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide is CCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCC(=O)NC)C(=O)CC2.
What is the InChIKey of 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide?
The InChIKey is PDWOQSIDOPNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-3-11-8-12-4-5-15(29)14(12)9-13(11)10-16-25-18-19(23)26-21(22)27-20(18)28(16)7-6-17(30)24-2/h8-9H,3-7,10H2,1-2H3,(H,24,30)(H2,23,26,27).
What are the key properties of 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide?
3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide has a molecular weight of 410.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[(6-ethyl-3-oxo-1,2-dihydroinden-5-yl)methyl]-2-fluoropurin-9-yl]-N-methylpropanamide is sourced from PubChem (CID 123461441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).