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

C24H21ClN4O — CID 69375427

IUPAC7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCOCc1cccc(Cc2cc3cnc(C#N)nc3n2CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN4O/c1-30-16-19-4-2-3-18(11-19)12-22-13-20-15-27-23(14-26)28-24(20)29(22)10-9-17-5-7-21(25)8-6-17/h2-8,11,13,15H,9-10,12,16H2,1H3
InChIKeyDZZFJZMTPSSTFD-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.94
Rot. Bonds7

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

7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 69375427) has the molecular formula C24H21ClN4O and a molecular weight of 416.91 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID69375427
Molecular FormulaC24H21ClN4O
Molecular Weight416.91 g/mol
Exact Mass416.14
IUPAC Name7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCOCc1cccc(Cc2cc3cnc(C#N)nc3n2CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClN4O/c1-30-16-19-4-2-3-18(11-19)12-22-13-20-15-27-23(14-26)28-24(20)29(22)10-9-17-5-7-21(25)8-6-17/h2-8,11,13,15H,9-10,12,16H2,1H3
InChIKeyDZZFJZMTPSSTFD-UHFFFAOYSA-N
XLogP4.94
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(4-chlorophenyl)ethyl]-6-[(3-fluoro-4-nitrophenoxy)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 69375849
6-[(4-chlorophenyl)methyl]-2-ethynyl-7-propylpyrrolo[2,3-d]pyrimidine
CID 90808745
6-[(4-chloro-N-methylanilino)methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10177030
7-ethyl-6-(iodomethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 142928982
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296
9-[2-(4-chlorophenyl)ethyl]-8-(3,4,5-trimethoxyphenyl)sulfanylpurine
CID 141194549
6-[[4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]-7-(3-ethylheptyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 69373526
6-[[5-[4-(chloromethyl)phenyl]tetrazol-2-yl]methyl]-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 59834611
4-[[2-cyano-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidin-6-yl]methoxy]benzoic acid
CID 44568190
4-(aminomethyl)-N'-[2-[[2-cyano-7-(2,2-dimethylpropyl)pyrrolo[2,3-d]pyrimidin-6-yl]methyl]hydrazinyl]benzenecarboximidamide
CID 142217395
3-[(6-chloropyrazin-2-yl)oxymethyl]benzonitrile
CID 22481973
7-(2,2-dimethylpropyl)-6-[(2,6-dioxo-4-phenylsulfanylpiperazin-1-yl)methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 87624648

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 69375427) is 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is COCc1cccc(Cc2cc3cnc(C#N)nc3n2CCc2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is DZZFJZMTPSSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O/c1-30-16-19-4-2-3-18(11-19)12-22-13-20-15-27-23(14-26)28-24(20)29(22)10-9-17-5-7-21(25)8-6-17/h2-8,11,13,15H,9-10,12,16H2,1H3.
What are the key properties of 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 416.91 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)ethyl]-6-[[3-(methoxymethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69375427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).