2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C13H16N4O3S — CID 167237066

IUPAC2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCOCCn1c(C#N)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H16N4O3S/c1-3-5-20-6-4-17-11(8-14)7-10-9-15-13(16-12(10)17)21(2,18)19/h7,9H,3-6H2,1-2H3
InChIKeyHRRUZGSNKNCNIF-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.13
Rot. Bonds6

About 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 167237066) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID167237066
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESCCCOCCn1c(C#N)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C13H16N4O3S/c1-3-5-20-6-4-17-11(8-14)7-10-9-15-13(16-12(10)17)21(2,18)19/h7,9H,3-6H2,1-2H3
InChIKeyHRRUZGSNKNCNIF-UHFFFAOYSA-N
XLogP1.13
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 167237066) is 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is CCCOCCn1c(C#N)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is HRRUZGSNKNCNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-5-20-6-4-17-11(8-14)7-10-9-15-13(16-12(10)17)21(2,18)19/h7,9H,3-6H2,1-2H3.
What are the key properties of 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-7-(2-propoxyethyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 167237066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).