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

C29H36N6O2 — CID 25023790

IUPAC6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1
InChIInChI=1S/C29H36N6O2/c1-22(36)33-14-16-34(17-15-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)13-12-23-6-4-2-3-5-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3
InChIKeyRJGFZGFSANVVJI-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.91
Rot. Bonds7

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

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023790) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25023790
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1
InChIInChI=1S/C29H36N6O2/c1-22(36)33-14-16-34(17-15-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)13-12-23-6-4-2-3-5-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3
InChIKeyRJGFZGFSANVVJI-UHFFFAOYSA-N
XLogP4.91
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.91
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
(4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]phenyl)imidazo[1,2-a]pyridine
CID 10479214
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-(4-chlorophenyl)ethyl]-6-[4-(4-acetylpiperazin-1-yl)phenoxymethyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25023789
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
2-{4-[7-(4-methoxyphenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}ethanol
CID 3240281
7-neopentyl-6-((pyridin-4-yloxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10155296

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023790) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCCC3)cc2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is RJGFZGFSANVVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-22(36)33-14-16-34(17-15-33)25-8-10-27(11-9-25)37-21-26-18-24-20-31-28(19-30)32-29(24)35(26)13-12-23-6-4-2-3-5-7-23/h8-11,18,20,23H,2-7,12-17,21H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 500.65 g/mol, XLogP of 4.91, 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-cycloheptylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).