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

C28H34N6O2 — CID 25023784

IUPAC6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIInChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
InChIKeySZVFURKQYHRIBV-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.52
Rot. Bonds7

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

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023784) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25023784
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1
InChIInChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
InChIKeySZVFURKQYHRIBV-UHFFFAOYSA-N
XLogP4.52
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.52
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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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023784) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is SZVFURKQYHRIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 486.62 g/mol, XLogP of 4.52, 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-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).