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

C18H20N4O2 — CID 88894388

IUPAC4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C18H20N4O2/c1-12-4-6-13(7-5-12)15-14(10-23)22(8-3-9-24-2)18-16(15)17(19)20-11-21-18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyCIRMBJLCMCKXJT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.84
Rot. Bonds6

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

4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 88894388) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID88894388
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C18H20N4O2/c1-12-4-6-13(7-5-12)15-14(10-23)22(8-3-9-24-2)18-16(15)17(19)20-11-21-18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21)
InChIKeyCIRMBJLCMCKXJT-UHFFFAOYSA-N
XLogP2.84
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 88894388) is 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is COCCCn1c(C=O)c(-c2ccc(C)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is CIRMBJLCMCKXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12-4-6-13(7-5-12)15-14(10-23)22(8-3-9-24-2)18-16(15)17(19)20-11-21-18/h4-7,10-11H,3,8-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?
4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 324.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88894388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).