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

C19H15FN6O3 — CID 71617859

IUPAC9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIInChI=1S/C19H15FN6O3/c20-11-4-1-3-10-14(6-8-29-15(10)11)26-16-13(24-19(26)28)9-22-18(25-16)23-12-5-2-7-21-17(12)27/h1-5,7,9,14H,6,8H2,(H,21,27)(H,24,28)(H,22,23,25)/t14-/m1/s1
InChIKeyCJQKVLAROVGJQO-CQSZACIVSA-N
MW394.37 g/mol
LogP2.06
Rot. Bonds3

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

9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71617859) has the molecular formula C19H15FN6O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(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-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71617859
Molecular FormulaC19H15FN6O3
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIInChI=1S/C19H15FN6O3/c20-11-4-1-3-10-14(6-8-29-15(10)11)26-16-13(24-19(26)28)9-22-18(25-16)23-12-5-2-7-21-17(12)27/h1-5,7,9,14H,6,8H2,(H,21,27)(H,24,28)(H,22,23,25)/t14-/m1/s1
InChIKeyCJQKVLAROVGJQO-CQSZACIVSA-N
XLogP2.06
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.06
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-[(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-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71617859) is 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(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-[(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-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1.
What is the InChIKey of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is CJQKVLAROVGJQO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H15FN6O3/c20-11-4-1-3-10-14(6-8-29-15(10)11)26-16-13(24-19(26)28)9-22-18(25-16)23-12-5-2-7-21-17(12)27/h1-5,7,9,14H,6,8H2,(H,21,27)(H,24,28)(H,22,23,25)/t14-/m1/s1.
What are the key properties of 9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 394.37 g/mol, XLogP of 2.06, 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-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71617859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).