8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one

C20H22F2N4O2 — CID 52934614

IUPAC8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one
SMILESCCCn1c(OCc2cc(F)cc(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H22F2N4O2/c1-2-7-26-19(27)16-18(24-17(23-16)13-5-3-4-6-13)25-20(26)28-11-12-8-14(21)10-15(22)9-12/h8-10,13H,2-7,11H2,1H3,(H,23,24)
InChIKeyWNGPJFNSJCTDCT-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.04
Rot. Bonds6

About 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one

8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one (PubChem CID 52934614) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one
PubChem CID52934614
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one
SMILESCCCn1c(OCc2cc(F)cc(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H22F2N4O2/c1-2-7-26-19(27)16-18(24-17(23-16)13-5-3-4-6-13)25-20(26)28-11-12-8-14(21)10-15(22)9-12/h8-10,13H,2-7,11H2,1H3,(H,23,24)
InChIKeyWNGPJFNSJCTDCT-UHFFFAOYSA-N
XLogP4.04
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one (CID 52934614) is 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one is CCCn1c(OCc2cc(F)cc(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one?
The InChIKey is WNGPJFNSJCTDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-2-7-26-19(27)16-18(24-17(23-16)13-5-3-4-6-13)25-20(26)28-11-12-8-14(21)10-15(22)9-12/h8-10,13H,2-7,11H2,1H3,(H,23,24).
What are the key properties of 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one?
8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one has a molecular weight of 388.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[(3,5-difluorophenyl)methoxy]-1-propyl-7H-purin-6-one is sourced from PubChem (CID 52934614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).