9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C20H17FN6O3 — CID 71061981

IUPAC9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIInChI=1S/C20H17FN6O3/c1-10-7-13(18(28)22-8-10)24-19-23-9-14-17(26-19)27(20(29)25-14)15-5-6-30-16-11(15)3-2-4-12(16)21/h2-4,7-9,15H,5-6H2,1H3,(H,22,28)(H,25,29)(H,23,24,26)/t15-/m1/s1
InChIKeyGSRVXGNNIQFHOU-OAHLLOKOSA-N
MW408.39 g/mol
LogP2.37
Rot. Bonds3

About 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71061981) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71061981
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESCc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1
InChIInChI=1S/C20H17FN6O3/c1-10-7-13(18(28)22-8-10)24-19-23-9-14-17(26-19)27(20(29)25-14)15-5-6-30-16-11(15)3-2-4-12(16)21/h2-4,7-9,15H,5-6H2,1H3,(H,22,28)(H,25,29)(H,23,24,26)/t15-/m1/s1
InChIKeyGSRVXGNNIQFHOU-OAHLLOKOSA-N
XLogP2.37
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71061981) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is Cc1c[nH]c(=O)c(Nc2ncc3[nH]c(=O)n([C@@H]4CCOc5c(F)cccc54)c3n2)c1.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is GSRVXGNNIQFHOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17FN6O3/c1-10-7-13(18(28)22-8-10)24-19-23-9-14-17(26-19)27(20(29)25-14)15-5-6-30-16-11(15)3-2-4-12(16)21/h2-4,7-9,15H,5-6H2,1H3,(H,22,28)(H,25,29)(H,23,24,26)/t15-/m1/s1.
What are the key properties of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 408.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(5-methyl-2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).