2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

C16H17N5O5 — CID 175580452

IUPAC2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESCC(C)(C)c1cn(-c2cc(C(=O)O)ccn2)c2nc[nH]c(=O)c12.O=NO
InChIInChI=1S/C16H16N4O3.HNO2/c1-16(2,3)10-7-20(13-12(10)14(21)19-8-18-13)11-6-9(15(22)23)4-5-17-11;2-1-3/h4-8H,1-3H3,(H,22,23)(H,18,19,21);(H,2,3)
InChIKeyOQOIILLCHSTXJV-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.25
Rot. Bonds2

About 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (PubChem CID 175580452) has the molecular formula C16H17N5O5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.

Molecular Properties

Compound Name2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
PubChem CID175580452
Molecular FormulaC16H17N5O5
Molecular Weight359.34 g/mol
Exact Mass359.12
IUPAC Name2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESCC(C)(C)c1cn(-c2cc(C(=O)O)ccn2)c2nc[nH]c(=O)c12.O=NO
InChIInChI=1S/C16H16N4O3.HNO2/c1-16(2,3)10-7-20(13-12(10)14(21)19-8-18-13)11-6-9(15(22)23)4-5-17-11;2-1-3/h4-8H,1-3H3,(H,22,23)(H,18,19,21);(H,2,3)
InChIKeyOQOIILLCHSTXJV-UHFFFAOYSA-N
XLogP2.25
TPSA150.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580611
2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580413
2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580531
2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580877
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
2-(4-amino-3-methyl-5-nitrosopyrazol-1-yl)pyridine-4-carboxylic acid
CID 155199574
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486
2-(2,2,6,6-tetramethylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 165450622
5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755059
2-[5-(methoxymethyl)-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid
CID 76901434
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The IUPAC name of 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (CID 175580452) is 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.
What is the SMILES notation for 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The canonical SMILES for 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is CC(C)(C)c1cn(-c2cc(C(=O)O)ccn2)c2nc[nH]c(=O)c12.O=NO.
What is the InChIKey of 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The InChIKey is OQOIILLCHSTXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3.HNO2/c1-16(2,3)10-7-20(13-12(10)14(21)19-8-18-13)11-6-9(15(22)23)4-5-17-11;2-1-3/h4-8H,1-3H3,(H,22,23)(H,18,19,21);(H,2,3).
What are the key properties of 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid has a molecular weight of 359.34 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is sourced from PubChem (CID 175580452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).