9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one

C19H18FN7O2 — CID 54767529

IUPAC9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
SMILESCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)C1
InChIInChI=1S/C19H18FN7O2/c1-11(28)25-6-2-3-13(10-25)27-18-14(23-19(27)29)7-22-17(24-18)15-8-21-16-5-4-12(20)9-26(15)16/h4-5,7-9,13H,2-3,6,10H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyIUJFISDPPIXEKM-CYBMUJFWSA-N
MW395.40 g/mol
LogP1.76
Rot. Bonds2

About 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one

9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one (PubChem CID 54767529) has the molecular formula C19H18FN7O2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
PubChem CID54767529
Molecular FormulaC19H18FN7O2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
SMILESCC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)C1
InChIInChI=1S/C19H18FN7O2/c1-11(28)25-6-2-3-13(10-25)27-18-14(23-19(27)29)7-22-17(24-18)15-8-21-16-5-4-12(20)9-26(15)16/h4-5,7-9,13H,2-3,6,10H2,1H3,(H,23,29)/t13-/m1/s1
InChIKeyIUJFISDPPIXEKM-CYBMUJFWSA-N
XLogP1.76
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one (CID 54767529) is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one.
What is the SMILES notation for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The canonical SMILES for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one is CC(=O)N1CCC[C@@H](n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)C1.
What is the InChIKey of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
The InChIKey is IUJFISDPPIXEKM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18FN7O2/c1-11(28)25-6-2-3-13(10-25)27-18-14(23-19(27)29)7-22-17(24-18)15-8-21-16-5-4-12(20)9-26(15)16/h4-5,7-9,13H,2-3,6,10H2,1H3,(H,23,29)/t13-/m1/s1.
What are the key properties of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one?
9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one has a molecular weight of 395.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one is sourced from PubChem (CID 54767529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).