9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C17H14FN7O2 — CID 71061987

IUPAC9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESC[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3ccc[nH]c3=O)nc21
InChIInChI=1S/C17H14FN7O2/c1-9(11-5-4-10(18)7-20-11)25-14-13(23-17(25)27)8-21-16(24-14)22-12-3-2-6-19-15(12)26/h2-9H,1H3,(H,19,26)(H,23,27)(H,21,22,24)/t9-/m1/s1
InChIKeyFKGPSMOTAPKNHV-SECBINFHSA-N
MW367.34 g/mol
LogP1.69
Rot. Bonds4

About 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71061987) has the molecular formula C17H14FN7O2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71061987
Molecular FormulaC17H14FN7O2
Molecular Weight367.34 g/mol
Exact Mass367.12
IUPAC Name9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESC[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3ccc[nH]c3=O)nc21
InChIInChI=1S/C17H14FN7O2/c1-9(11-5-4-10(18)7-20-11)25-14-13(23-17(25)27)8-21-16(24-14)22-12-3-2-6-19-15(12)26/h2-9H,1H3,(H,19,26)(H,23,27)(H,21,22,24)/t9-/m1/s1
InChIKeyFKGPSMOTAPKNHV-SECBINFHSA-N
XLogP1.69
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71061987) is 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3ccc[nH]c3=O)nc21.
What is the InChIKey of 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is FKGPSMOTAPKNHV-SECBINFHSA-N. The full InChI is InChI=1S/C17H14FN7O2/c1-9(11-5-4-10(18)7-20-11)25-14-13(23-17(25)27)8-21-16(24-14)22-12-3-2-6-19-15(12)26/h2-9H,1H3,(H,19,26)(H,23,27)(H,21,22,24)/t9-/m1/s1.
What are the key properties of 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 367.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71061987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).