4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C18H20N4O — CID 89403379

IUPAC4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C18H20N4O/c1-3-4-9-22-14(10-23)15(13-7-5-12(2)6-8-13)16-17(19)20-11-21-18(16)22/h5-8,10-11H,3-4,9H2,1-2H3,(H2,19,20,21)
InChIKeyIYQYOCIWUHFCIM-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.60
Rot. Bonds5

About 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 89403379) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID89403379
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C18H20N4O/c1-3-4-9-22-14(10-23)15(13-7-5-12(2)6-8-13)16-17(19)20-11-21-18(16)22/h5-8,10-11H,3-4,9H2,1-2H3,(H2,19,20,21)
InChIKeyIYQYOCIWUHFCIM-UHFFFAOYSA-N
XLogP3.60
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 89403379) is 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is IYQYOCIWUHFCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-4-9-22-14(10-23)15(13-7-5-12(2)6-8-13)16-17(19)20-11-21-18(16)22/h5-8,10-11H,3-4,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 308.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 89403379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).