2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one

C22H16FN5O2 — CID 66579114

IUPAC2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one
SMILESNc1ncnc2c1ncn2CCc1oc2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H16FN5O2/c23-14-6-7-16-15(10-14)20(29)18(13-4-2-1-3-5-13)17(30-16)8-9-28-12-27-19-21(24)25-11-26-22(19)28/h1-7,10-12H,8-9H2,(H2,24,25,26)
InChIKeySYWAGQRKPHRLAT-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one

2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one (PubChem CID 66579114) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one.

Molecular Properties

Compound Name2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one
PubChem CID66579114
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one
SMILESNc1ncnc2c1ncn2CCc1oc2ccc(F)cc2c(=O)c1-c1ccccc1
InChIInChI=1S/C22H16FN5O2/c23-14-6-7-16-15(10-14)20(29)18(13-4-2-1-3-5-13)17(30-16)8-9-28-12-27-19-21(24)25-11-26-22(19)28/h1-7,10-12H,8-9H2,(H2,24,25,26)
InChIKeySYWAGQRKPHRLAT-UHFFFAOYSA-N
XLogP3.56
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(6-aminopurin-9-yl)ethyl]-3-phenylchromen-4-one
CID 90134384
2-[(6-aminopurin-9-yl)methyl]-3-phenylchromen-4-one
CID 58269152
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 118572709
2-[2-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one;benzenesulfonic acid
CID 118572708
2-aminopyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-6-fluoro-3-phenylchromen-4-one
CID 144824020
2-[[4-amino-3-(3-hydroxypropyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-phenylchromen-4-one
CID 58269156
9-[2-(2-chlorophenyl)ethyl]purin-6-amine
CID 46188689
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)chromen-4-one
CID 58269217
6-fluoro-3-phenyl-2-[(7H-purin-6-ylamino)methyl]chromen-4-one
CID 58269314
2-(6-aminopurin-9-yl)-1-(2,5-difluorophenyl)ethanone
CID 62024049
6-bromo-2-[(4-methylbenzimidazol-1-yl)methyl]-3-phenylchromen-4-one
CID 53234839
2-(6-aminopurin-9-yl)ethyl-(2-phenylethyl)azanium
CID 7069656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one?
The IUPAC name of 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one (CID 66579114) is 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one.
What is the SMILES notation for 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one?
The canonical SMILES for 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one is Nc1ncnc2c1ncn2CCc1oc2ccc(F)cc2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one?
The InChIKey is SYWAGQRKPHRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c23-14-6-7-16-15(10-14)20(29)18(13-4-2-1-3-5-13)17(30-16)8-9-28-12-27-19-21(24)25-11-26-22(19)28/h1-7,10-12H,8-9H2,(H2,24,25,26).
What are the key properties of 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one?
2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one has a molecular weight of 401.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-aminopurin-9-yl)ethyl]-6-fluoro-3-phenylchromen-4-one is sourced from PubChem (CID 66579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).