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

C27H32N6O2 — CID 25023788

IUPAC6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-20(34)31-12-14-32(15-13-31)23-6-8-25(9-7-23)35-19-24-16-22-18-29-26(17-28)30-27(22)33(24)11-10-21-4-2-3-5-21/h6-9,16,18,21H,2-5,10-15,19H2,1H3
InChIKeyADOGIYWBFYMGSQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.13
Rot. Bonds7

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

6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 25023788) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID25023788
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1
InChIInChI=1S/C27H32N6O2/c1-20(34)31-12-14-32(15-13-31)23-6-8-25(9-7-23)35-19-24-16-22-18-29-26(17-28)30-27(22)33(24)11-10-21-4-2-3-5-21/h6-9,16,18,21H,2-5,10-15,19H2,1H3
InChIKeyADOGIYWBFYMGSQ-UHFFFAOYSA-N
XLogP4.13
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.13
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-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 25023788) is 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCC3)cc2)CC1.
What is the InChIKey of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is ADOGIYWBFYMGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-20(34)31-12-14-32(15-13-31)23-6-8-25(9-7-23)35-19-24-16-22-18-29-26(17-28)30-27(22)33(24)11-10-21-4-2-3-5-21/h6-9,16,18,21H,2-5,10-15,19H2,1H3.
What are the key properties of 6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 4.13, 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-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 25023788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).