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

C17H13ClFN7O2 — CID 71061878

IUPAC2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
SMILESC[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21
InChIInChI=1S/C17H13ClFN7O2/c1-8(11-3-2-10(19)6-20-11)26-14-13(24-17(26)28)7-22-16(25-14)23-12-4-9(18)5-21-15(12)27/h2-8H,1H3,(H,21,27)(H,24,28)(H,22,23,25)/t8-/m1/s1
InChIKeyRGNIUSWPXKKEQI-MRVPVSSYSA-N
MW401.79 g/mol
LogP2.35
Rot. Bonds4

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

2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one (PubChem CID 71061878) has the molecular formula C17H13ClFN7O2 and a molecular weight of 401.79 g/mol. Its IUPAC name is 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
PubChem CID71061878
Molecular FormulaC17H13ClFN7O2
Molecular Weight401.79 g/mol
Exact Mass401.08
IUPAC Name2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
SMILESC[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21
InChIInChI=1S/C17H13ClFN7O2/c1-8(11-3-2-10(19)6-20-11)26-14-13(24-17(26)28)7-22-16(25-14)23-12-4-9(18)5-21-15(12)27/h2-8H,1H3,(H,21,27)(H,24,28)(H,22,23,25)/t8-/m1/s1
InChIKeyRGNIUSWPXKKEQI-MRVPVSSYSA-N
XLogP2.35
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one?
The IUPAC name of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one (CID 71061878) is 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one.
What is the SMILES notation for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one?
The canonical SMILES for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one is C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(Cl)c[nH]c3=O)nc21.
What is the InChIKey of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one?
The InChIKey is RGNIUSWPXKKEQI-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H13ClFN7O2/c1-8(11-3-2-10(19)6-20-11)26-14-13(24-17(26)28)7-22-16(25-14)23-12-4-9(18)5-21-15(12)27/h2-8H,1H3,(H,21,27)(H,24,28)(H,22,23,25)/t8-/m1/s1.
What are the key properties of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one?
2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one has a molecular weight of 401.79 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one is sourced from PubChem (CID 71061878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).