2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile

C19H17FN4O — CID 169118586

IUPAC2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
SMILESCCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O
InChIInChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3
InChIKeyOPHIZGKLBHTXCH-UHFFFAOYSA-N
MW336.37 g/mol
LogP3.66
Rot. Bonds5

About 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile

2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile (PubChem CID 169118586) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
PubChem CID169118586
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
SMILESCCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O
InChIInChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3
InChIKeyOPHIZGKLBHTXCH-UHFFFAOYSA-N
XLogP3.66
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
CID 170048573
7-fluoro-2-propyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118966
6-(4-aminoquinazolin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169119339
6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
CID 169118547
7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176688076
7-iodo-6-(5-methoxypyrimidin-2-yl)-2-pentylisoquinolin-1-one
CID 170385609
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one
CID 176688001
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191
6-(4-amino-7,7-dimethyl-5H-furo[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169119331
4-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-6-yl]pyrimidine-5-carbonitrile
CID 169118595
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
CID 169119102
(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile
CID 169119085

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile (CID 169118586) is 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile is CCCCCn1ccc2cc(-c3ncc(C#N)cn3)c(F)cc2c1=O.
What is the InChIKey of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
The InChIKey is OPHIZGKLBHTXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-2-3-4-6-24-7-5-14-8-16(17(20)9-15(14)19(24)25)18-22-11-13(10-21)12-23-18/h5,7-9,11-12H,2-4,6H2,1H3.
What are the key properties of 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile?
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).