6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C28H27ClN6O2 — CID 25023789

IUPAC6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C28H27ClN6O2/c1-20(36)33-12-14-34(15-13-33)24-6-8-26(9-7-24)37-19-25-16-22-18-31-27(17-30)32-28(22)35(25)11-10-21-2-4-23(29)5-3-21/h2-9,16,18H,10-15,19H2,1H3
InChIKeyNOZGXEBRZYDFFQ-UHFFFAOYSA-N
MW515.02 g/mol
LogP4.45
Rot. Bonds7

About 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023789) has the molecular formula C28H27ClN6O2 and a molecular weight of 515.02 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25023789
Molecular FormulaC28H27ClN6O2
Molecular Weight515.02 g/mol
Exact Mass514.19
IUPAC Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C28H27ClN6O2/c1-20(36)33-12-14-34(15-13-33)24-6-8-26(9-7-24)37-19-25-16-22-18-31-27(17-30)32-28(22)35(25)11-10-21-2-4-23(29)5-3-21/h2-9,16,18H,10-15,19H2,1H3
InChIKeyNOZGXEBRZYDFFQ-UHFFFAOYSA-N
XLogP4.45
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.02
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-7-[2-(4,4-difluorocyclohexyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023791
7-(2-cyclopentylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023788
N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
CID 162667731
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023784
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-2-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023785
7-(2-cyclohexylethyl)-6-[4-(4-acetylpiperazin-1-yl)-3-fluorophenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023786
7-(2-cyclohexylethyl)-6-[4-(4-acetyl-1,4-diazepan-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023787
7-(2-cycloheptylethyl)-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023790
N-(4-((2-cyano-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methoxy)phenyl)propionamide
CID 44568306
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]oxyacetamide
CID 122445521
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445589
4-Methoxy-1-(4-morpholin-4-yl-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzene
CID 1522597

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023789) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is NOZGXEBRZYDFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O2/c1-20(36)33-12-14-34(15-13-33)24-6-8-26(9-7-24)37-19-25-16-22-18-31-27(17-30)32-28(22)35(25)11-10-21-2-4-23(29)5-3-21/h2-9,16,18H,10-15,19H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 515.02 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-[2-(4-chlorophenyl)ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).