6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one

C21H14FN5O2 — CID 58269314

IUPAC6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
SMILESO=c1c(-c2ccccc2)c(CNc2ncnc3nc[nH]c23)oc2ccc(F)cc12
InChIInChI=1S/C21H14FN5O2/c22-13-6-7-15-14(8-13)19(28)17(12-4-2-1-3-5-12)16(29-15)9-23-20-18-21(25-10-24-18)27-11-26-20/h1-8,10-11H,9H2,(H2,23,24,25,26,27)
InChIKeyYJMCRCOUOLVLCD-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.88
Rot. Bonds4

About 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one

6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one (PubChem CID 58269314) has the molecular formula C21H14FN5O2 and a molecular weight of 387.37 g/mol. Its IUPAC name is 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one.

Molecular Properties

Compound Name6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
PubChem CID58269314
Molecular FormulaC21H14FN5O2
Molecular Weight387.37 g/mol
Exact Mass387.11
IUPAC Name6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
SMILESO=c1c(-c2ccccc2)c(CNc2ncnc3nc[nH]c23)oc2ccc(F)cc12
InChIInChI=1S/C21H14FN5O2/c22-13-6-7-15-14(8-13)19(28)17(12-4-2-1-3-5-12)16(29-15)9-23-20-18-21(25-10-24-18)27-11-26-20/h1-8,10-11H,9H2,(H2,23,24,25,26,27)
InChIKeyYJMCRCOUOLVLCD-UHFFFAOYSA-N
XLogP3.88
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one?
The IUPAC name of 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one (CID 58269314) is 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one.
What is the SMILES notation for 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one?
The canonical SMILES for 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one is O=c1c(-c2ccccc2)c(CNc2ncnc3nc[nH]c23)oc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one?
The InChIKey is YJMCRCOUOLVLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O2/c22-13-6-7-15-14(8-13)19(28)17(12-4-2-1-3-5-12)16(29-15)9-23-20-18-21(25-10-24-18)27-11-26-20/h1-8,10-11H,9H2,(H2,23,24,25,26,27).
What are the key properties of 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one?
6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one has a molecular weight of 387.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one is sourced from PubChem (CID 58269314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).