4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C11H12N4O — CID 118236986

IUPAC4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)COc1ncnc2[nH]cc(C#N)c12
InChIInChI=1S/C11H12N4O/c1-7(2)5-16-11-9-8(3-12)4-13-10(9)14-6-15-11/h4,6-7H,5H2,1-2H3,(H,13,14,15)
InChIKeyRCXJDSKUXDREIO-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.86
Rot. Bonds3

About 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 118236986) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID118236986
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC(C)COc1ncnc2[nH]cc(C#N)c12
InChIInChI=1S/C11H12N4O/c1-7(2)5-16-11-9-8(3-12)4-13-10(9)14-6-15-11/h4,6-7H,5H2,1-2H3,(H,13,14,15)
InChIKeyRCXJDSKUXDREIO-UHFFFAOYSA-N
XLogP1.86
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 118236986) is 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC(C)COc1ncnc2[nH]cc(C#N)c12.
What is the InChIKey of 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is RCXJDSKUXDREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7(2)5-16-11-9-8(3-12)4-13-10(9)14-6-15-11/h4,6-7H,5H2,1-2H3,(H,13,14,15).
What are the key properties of 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118236986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).