2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one

C22H26F2N4O — CID 159081709

IUPAC2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
SMILESCCN1CC(=O)N(CC)c2cnc(CC3CC(Cc4ccc(F)c(F)c4)C3)nc21
InChIInChI=1S/C22H26F2N4O/c1-3-27-13-21(29)28(4-2)19-12-25-20(26-22(19)27)11-16-8-15(9-16)7-14-5-6-17(23)18(24)10-14/h5-6,10,12,15-16H,3-4,7-9,11,13H2,1-2H3
InChIKeyXMKPMNFISMXFJN-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.76
Rot. Bonds6

About 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one

2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one (PubChem CID 159081709) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
PubChem CID159081709
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
SMILESCCN1CC(=O)N(CC)c2cnc(CC3CC(Cc4ccc(F)c(F)c4)C3)nc21
InChIInChI=1S/C22H26F2N4O/c1-3-27-13-21(29)28(4-2)19-12-25-20(26-22(19)27)11-16-8-15(9-16)7-14-5-6-17(23)18(24)10-14/h5-6,10,12,15-16H,3-4,7-9,11,13H2,1-2H3
InChIKeyXMKPMNFISMXFJN-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one?
The IUPAC name of 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one (CID 159081709) is 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one.
What is the SMILES notation for 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one?
The canonical SMILES for 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one is CCN1CC(=O)N(CC)c2cnc(CC3CC(Cc4ccc(F)c(F)c4)C3)nc21.
What is the InChIKey of 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one?
The InChIKey is XMKPMNFISMXFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-3-27-13-21(29)28(4-2)19-12-25-20(26-22(19)27)11-16-8-15(9-16)7-14-5-6-17(23)18(24)10-14/h5-6,10,12,15-16H,3-4,7-9,11,13H2,1-2H3.
What are the key properties of 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one?
2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one has a molecular weight of 400.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one is sourced from PubChem (CID 159081709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).