2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide

C13H20N6O — CID 118334999

IUPAC2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
SMILESCCCCNc1nc(N)nc2ccn(CC(=O)NC)c12
InChIInChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWWAOHORPMRFJDG-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide

2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide (PubChem CID 118334999) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
PubChem CID118334999
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide
SMILESCCCCNc1nc(N)nc2ccn(CC(=O)NC)c12
InChIInChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18)
InChIKeyWWAOHORPMRFJDG-UHFFFAOYSA-N
XLogP0.97
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide (CID 118334999) is 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide is CCCCNc1nc(N)nc2ccn(CC(=O)NC)c12.
What is the InChIKey of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
The InChIKey is WWAOHORPMRFJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-3-4-6-16-12-11-9(17-13(14)18-12)5-7-19(11)8-10(20)15-2/h5,7H,3-4,6,8H2,1-2H3,(H,15,20)(H3,14,16,17,18).
What are the key properties of 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide?
2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide has a molecular weight of 276.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 118334999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).