7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H24N4O — CID 147618754

IUPAC7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCOCCCc1ccc(-c2nc(C#N)nc3c2ccn3C)cc1C
InChIInChI=1S/C21H24N4O/c1-4-11-26-12-5-6-16-7-8-17(13-15(16)2)20-18-9-10-25(3)21(18)24-19(14-22)23-20/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyGDLDSOFYKZKULM-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.17
Rot. Bonds7

About 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 147618754) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID147618754
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCCCOCCCc1ccc(-c2nc(C#N)nc3c2ccn3C)cc1C
InChIInChI=1S/C21H24N4O/c1-4-11-26-12-5-6-16-7-8-17(13-15(16)2)20-18-9-10-25(3)21(18)24-19(14-22)23-20/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyGDLDSOFYKZKULM-UHFFFAOYSA-N
XLogP4.17
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 147618754) is 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CCCOCCCc1ccc(-c2nc(C#N)nc3c2ccn3C)cc1C.
What is the InChIKey of 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is GDLDSOFYKZKULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-4-11-26-12-5-6-16-7-8-17(13-15(16)2)20-18-9-10-25(3)21(18)24-19(14-22)23-20/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[3-methyl-4-(3-propoxypropyl)phenyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 147618754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).