2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde

C13H13N5O — CID 15643961

IUPAC2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ncnc2c1ncn2C
InChIInChI=1S/C13H13N5O/c1-8-4-10(5-19)9(2)18(8)13-11-12(14-6-15-13)17(3)7-16-11/h4-7H,1-3H3
InChIKeyOQHLFSDMTJWJAI-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.58
Rot. Bonds2

About 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde

2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde (PubChem CID 15643961) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde
PubChem CID15643961
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ncnc2c1ncn2C
InChIInChI=1S/C13H13N5O/c1-8-4-10(5-19)9(2)18(8)13-11-12(14-6-15-13)17(3)7-16-11/h4-7H,1-3H3
InChIKeyOQHLFSDMTJWJAI-UHFFFAOYSA-N
XLogP1.58
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-1-yl)-9-methylpurine
CID 147079717
1-(5-bromo-4-methyl-2-pyridinyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 79730056
9-methyl-6-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]purine
CID 171999134
2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrole-3-carbaldehyde
CID 28992113
2,5-dimethyl-1-(5-methyl-1,3-thiazol-2-yl)pyrrole-3-carbaldehyde
CID 24690941
1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 1121681
1-(2-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 882440
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 2785417
1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
2,5-dimethyl-1-(1,3,4-thiadiazol-2-yl)pyrrole-3-carbaldehyde
CID 107648958
2,5-dimethyl-1-(4-methylpiperazin-1-yl)pyrrole-3-carbaldehyde
CID 83015464

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde (CID 15643961) is 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ncnc2c1ncn2C.
What is the InChIKey of 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde?
The InChIKey is OQHLFSDMTJWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-4-10(5-19)9(2)18(8)13-11-12(14-6-15-13)17(3)7-16-11/h4-7H,1-3H3.
What are the key properties of 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde has a molecular weight of 255.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(9-methylpurin-6-yl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 15643961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).