2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one

C26H23F2N5O4 — CID 172710918

IUPAC2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one
SMILESCC1(CO)Cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2O1
InChIInChI=1S/C26H23F2N5O4/c1-26(13-34)11-15-10-14(2-9-20(15)37-26)21-23(35)33(17-5-7-18(8-6-17)36-24(27)28)22-19(31-21)12-29-25(32-22)30-16-3-4-16/h2,5-10,12,16,24,34H,3-4,11,13H2,1H3,(H,29,30,32)
InChIKeyFFSIRGOGTUETPJ-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.70
Rot. Bonds7

About 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one

2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one (PubChem CID 172710918) has the molecular formula C26H23F2N5O4 and a molecular weight of 507.50 g/mol. Its IUPAC name is 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one
PubChem CID172710918
Molecular FormulaC26H23F2N5O4
Molecular Weight507.50 g/mol
Exact Mass507.17
IUPAC Name2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one
SMILESCC1(CO)Cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2O1
InChIInChI=1S/C26H23F2N5O4/c1-26(13-34)11-15-10-14(2-9-20(15)37-26)21-23(35)33(17-5-7-18(8-6-17)36-24(27)28)22-19(31-21)12-29-25(32-22)30-16-3-4-16/h2,5-10,12,16,24,34H,3-4,11,13H2,1H3,(H,29,30,32)
InChIKeyFFSIRGOGTUETPJ-UHFFFAOYSA-N
XLogP3.70
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one?
The IUPAC name of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one (CID 172710918) is 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one.
What is the SMILES notation for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one?
The canonical SMILES for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one is CC1(CO)Cc2cc(-c3nc4cnc(NC5CC5)nc4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2O1.
What is the InChIKey of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one?
The InChIKey is FFSIRGOGTUETPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O4/c1-26(13-34)11-15-10-14(2-9-20(15)37-26)21-23(35)33(17-5-7-18(8-6-17)36-24(27)28)22-19(31-21)12-29-25(32-22)30-16-3-4-16/h2,5-10,12,16,24,34H,3-4,11,13H2,1H3,(H,29,30,32).
What are the key properties of 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one?
2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one has a molecular weight of 507.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-8-[4-(difluoromethoxy)phenyl]-6-[2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pteridin-7-one is sourced from PubChem (CID 172710918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).