5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid

C11H10N6O2 — CID 166317079

IUPAC5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNc2ncnc3cc[nH]c23)[nH]n1
InChIInChI=1S/C11H10N6O2/c18-11(19)8-3-6(16-17-8)4-13-10-9-7(1-2-12-9)14-5-15-10/h1-3,5,12H,4H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyFFYZLERDSOUTNG-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.99
Rot. Bonds4

About 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid

5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 166317079) has the molecular formula C11H10N6O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID166317079
Molecular FormulaC11H10N6O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(CNc2ncnc3cc[nH]c23)[nH]n1
InChIInChI=1S/C11H10N6O2/c18-11(19)8-3-6(16-17-8)4-13-10-9-7(1-2-12-9)14-5-15-10/h1-3,5,12H,4H2,(H,16,17)(H,18,19)(H,13,14,15)
InChIKeyFFYZLERDSOUTNG-UHFFFAOYSA-N
XLogP0.99
TPSA119.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid (CID 166317079) is 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(CNc2ncnc3cc[nH]c23)[nH]n1.
What is the InChIKey of 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is FFYZLERDSOUTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O2/c18-11(19)8-3-6(16-17-8)4-13-10-9-7(1-2-12-9)14-5-15-10/h1-3,5,12H,4H2,(H,16,17)(H,18,19)(H,13,14,15).
What are the key properties of 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid?
5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 258.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 166317079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).