2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one

C11H8ClFN6O — CID 90218330

IUPAC2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
SMILESCC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C11H8ClFN6O/c1-5(8-14-2-6(13)3-15-8)19-9-7(17-11(19)20)4-16-10(12)18-9/h2-5H,1H3,(H,17,20)
InChIKeyJNHAQHVCBTXZGM-UHFFFAOYSA-N
MW294.68 g/mol
LogP1.31
Rot. Bonds2

About 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one

2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one (PubChem CID 90218330) has the molecular formula C11H8ClFN6O and a molecular weight of 294.68 g/mol. Its IUPAC name is 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
PubChem CID90218330
Molecular FormulaC11H8ClFN6O
Molecular Weight294.68 g/mol
Exact Mass294.04
IUPAC Name2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
SMILESCC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Cl)nc21
InChIInChI=1S/C11H8ClFN6O/c1-5(8-14-2-6(13)3-15-8)19-9-7(17-11(19)20)4-16-10(12)18-9/h2-5H,1H3,(H,17,20)
InChIKeyJNHAQHVCBTXZGM-UHFFFAOYSA-N
XLogP1.31
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one
CID 11602096
7-Methyl-1H-purin-8(7H)-one
CID 23422302
9-methyl-7H-purin-8(9H)-one
CID 23422303
9-(3-Methylbutyl)-8,9-dihydro-7H-purin-8-one
CID 53181086
7-Methyl-9-(piperidin-4-YL)-8,9-dihydro-7H-purin-8-one
CID 53181182
"N-ethyl-3-(7-methyl-8-oxo-7,8-dihydro-9H-purin-9-yl)tetrahydro-1(2H)-pyridinecarboxamide"
CID 87051757
(3S)-N-ethyl-3-(7-methyl-8-oxopurin-9-yl)piperidine-1-carboxamide
CID 97943798
9-(2,2,2-trifluoroethyl)-7H-purin-8-one
CID 18334862
9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
CID 71061430
9-[1-(5-fluoropyrimidin-2-yl)ethyl]-2-[(6-oxo-1H-pyrimidin-5-yl)amino]-7H-purin-8-one
CID 71061435
6-Chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-(1-methyl-1H-imidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 86656012
6-Chloro-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N'-[1-(methoxymethyl)-1H-imidazol-4-yl]-1,3,5-triazine-2,4-diamine
CID 86656020

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one?
The IUPAC name of 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one (CID 90218330) is 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one is CC(c1ncc(F)cn1)n1c(=O)[nH]c2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one?
The InChIKey is JNHAQHVCBTXZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN6O/c1-5(8-14-2-6(13)3-15-8)19-9-7(17-11(19)20)4-16-10(12)18-9/h2-5H,1H3,(H,17,20).
What are the key properties of 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one?
2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one has a molecular weight of 294.68 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one is sourced from PubChem (CID 90218330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).