4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C11H14N4O — CID 139331190

IUPAC4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c2c(N)ncnc21
InChIInChI=1S/C11H14N4O/c1-11(2,3)15-4-7(5-16)8-9(12)13-6-14-10(8)15/h4-6H,1-3H3,(H2,12,13,14)
InChIKeyMSSFTTVAGKYLLQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.58
Rot. Bonds1

About 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde

4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 139331190) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde
PubChem CID139331190
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c2c(N)ncnc21
InChIInChI=1S/C11H14N4O/c1-11(2,3)15-4-7(5-16)8-9(12)13-6-14-10(8)15/h4-6H,1-3H3,(H2,12,13,14)
InChIKeyMSSFTTVAGKYLLQ-UHFFFAOYSA-N
XLogP1.58
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.58
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-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 139331190) is 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde is CC(C)(C)n1cc(C=O)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
The InChIKey is MSSFTTVAGKYLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-11(2,3)15-4-7(5-16)8-9(12)13-6-14-10(8)15/h4-6H,1-3H3,(H2,12,13,14).
What are the key properties of 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde?
4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 218.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 139331190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).