6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C12H14N4 — CID 69348178

IUPAC6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCCCc1cc2cnc(C#N)nc2[nH]1
InChIInChI=1S/C12H14N4/c1-2-3-4-5-10-6-9-8-14-11(7-13)16-12(9)15-10/h6,8H,2-5H2,1H3,(H,14,15,16)
InChIKeyALTGADIBFWKYNW-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.56
Rot. Bonds4

About 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 69348178) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID69348178
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCCCc1cc2cnc(C#N)nc2[nH]1
InChIInChI=1S/C12H14N4/c1-2-3-4-5-10-6-9-8-14-11(7-13)16-12(9)15-10/h6,8H,2-5H2,1H3,(H,14,15,16)
InChIKeyALTGADIBFWKYNW-UHFFFAOYSA-N
XLogP2.56
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 69348178) is 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCCCCc1cc2cnc(C#N)nc2[nH]1.
What is the InChIKey of 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is ALTGADIBFWKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-3-4-5-10-6-9-8-14-11(7-13)16-12(9)15-10/h6,8H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 69348178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).