7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C22H15ClFN5O3 — CID 69375849

IUPAC7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(COc3ccc([N+](=O)[O-])c(F)c3)n(CCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H15ClFN5O3/c23-16-3-1-14(2-4-16)7-8-28-17(9-15-12-26-21(11-25)27-22(15)28)13-32-18-5-6-20(29(30)31)19(24)10-18/h1-6,9-10,12H,7-8,13H2
InChIKeyDRHCKCKEGNEVLC-UHFFFAOYSA-N
MW451.85 g/mol
LogP4.83
Rot. Bonds7

About 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 69375849) has the molecular formula C22H15ClFN5O3 and a molecular weight of 451.85 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID69375849
Molecular FormulaC22H15ClFN5O3
Molecular Weight451.85 g/mol
Exact Mass451.08
IUPAC Name7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(COc3ccc([N+](=O)[O-])c(F)c3)n(CCc3ccc(Cl)cc3)c2n1
InChIInChI=1S/C22H15ClFN5O3/c23-16-3-1-14(2-4-16)7-8-28-17(9-15-12-26-21(11-25)27-22(15)28)13-32-18-5-6-20(29(30)31)19(24)10-18/h1-6,9-10,12H,7-8,13H2
InChIKeyDRHCKCKEGNEVLC-UHFFFAOYSA-N
XLogP4.83
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 69375427
5-[(3-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 112687927
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 103758838
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
2-chloro-1-[(3-fluoro-4-nitrophenoxy)methyl]-4-methylbenzene
CID 106870898
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 69375849) is 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(COc3ccc([N+](=O)[O-])c(F)c3)n(CCc3ccc(Cl)cc3)c2n1.
What is the InChIKey of 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is DRHCKCKEGNEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O3/c23-16-3-1-14(2-4-16)7-8-28-17(9-15-12-26-21(11-25)27-22(15)28)13-32-18-5-6-20(29(30)31)19(24)10-18/h1-6,9-10,12H,7-8,13H2.
What are the key properties of 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 451.85 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69375849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).