1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one

C11H12N4O — CID 157381174

IUPAC1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one
SMILESCC(C)n1cnc2c(=O)[nH]c3cccn3c21
InChIInChI=1S/C11H12N4O/c1-7(2)15-6-12-9-10(16)13-8-4-3-5-14(8)11(9)15/h3-7H,1-2H3,(H,13,16)
InChIKeyQTTXHNVIWIVCCX-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.56
Rot. Bonds1

About 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one

1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one (PubChem CID 157381174) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one.

Molecular Properties

Compound Name1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one
PubChem CID157381174
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one
SMILESCC(C)n1cnc2c(=O)[nH]c3cccn3c21
InChIInChI=1S/C11H12N4O/c1-7(2)15-6-12-9-10(16)13-8-4-3-5-14(8)11(9)15/h3-7H,1-2H3,(H,13,16)
InChIKeyQTTXHNVIWIVCCX-UHFFFAOYSA-N
XLogP1.56
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one?
The IUPAC name of 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one (CID 157381174) is 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one.
What is the SMILES notation for 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one?
The canonical SMILES for 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one is CC(C)n1cnc2c(=O)[nH]c3cccn3c21.
What is the InChIKey of 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one?
The InChIKey is QTTXHNVIWIVCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7(2)15-6-12-9-10(16)13-8-4-3-5-14(8)11(9)15/h3-7H,1-2H3,(H,13,16).
What are the key properties of 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one?
1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one has a molecular weight of 216.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-5H-pyrrolo[2,1-b]purin-4-one is sourced from PubChem (CID 157381174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).