4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one

C20H17F2N5O — CID 68854529

IUPAC4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1ncnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C20H17F2N5O/c1-10-17-20(24-9-23-10)27(19(26-17)11-3-2-4-11)8-12-7-15(28)25-18-13(12)5-6-14(21)16(18)22/h5-7,9,11H,2-4,8H2,1H3,(H,25,28)
InChIKeyJXOOGSODONUWHF-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.57
Rot. Bonds3

About 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one

4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one (PubChem CID 68854529) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one
PubChem CID68854529
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one
SMILESCc1ncnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C20H17F2N5O/c1-10-17-20(24-9-23-10)27(19(26-17)11-3-2-4-11)8-12-7-15(28)25-18-13(12)5-6-14(21)16(18)22/h5-7,9,11H,2-4,8H2,1H3,(H,25,28)
InChIKeyJXOOGSODONUWHF-UHFFFAOYSA-N
XLogP3.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one?
The IUPAC name of 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one (CID 68854529) is 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one is Cc1ncnc2c1nc(C1CCC1)n2Cc1cc(=O)[nH]c2c(F)c(F)ccc12.
What is the InChIKey of 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one?
The InChIKey is JXOOGSODONUWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-10-17-20(24-9-23-10)27(19(26-17)11-3-2-4-11)8-12-7-15(28)25-18-13(12)5-6-14(21)16(18)22/h5-7,9,11H,2-4,8H2,1H3,(H,25,28).
What are the key properties of 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one?
4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one has a molecular weight of 381.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclobutyl-6-methylpurin-9-yl)methyl]-7,8-difluoro-1H-quinolin-2-one is sourced from PubChem (CID 68854529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).