2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

C13H10IN5O5 — CID 175580413

IUPAC2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESCOc1ncnc2c1c(I)cn2-c1cc(C(=O)O)ccn1.O=NO
InChIInChI=1S/C13H9IN4O3.HNO2/c1-21-12-10-8(14)5-18(11(10)16-6-17-12)9-4-7(13(19)20)2-3-15-9;2-1-3/h2-6H,1H3,(H,19,20);(H,2,3)
InChIKeyVKAVNSNWRRQGPJ-UHFFFAOYSA-N
MW443.16 g/mol
LogP2.27
Rot. Bonds3

About 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid

2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (PubChem CID 175580413) has the molecular formula C13H10IN5O5 and a molecular weight of 443.16 g/mol. Its IUPAC name is 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.

Molecular Properties

Compound Name2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
PubChem CID175580413
Molecular FormulaC13H10IN5O5
Molecular Weight443.16 g/mol
Exact Mass442.97
IUPAC Name2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
SMILESCOc1ncnc2c1c(I)cn2-c1cc(C(=O)O)ccn1.O=NO
InChIInChI=1S/C13H9IN4O3.HNO2/c1-21-12-10-8(14)5-18(11(10)16-6-17-12)9-4-7(13(19)20)2-3-15-9;2-1-3/h2-6H,1H3,(H,19,20);(H,2,3)
InChIKeyVKAVNSNWRRQGPJ-UHFFFAOYSA-N
XLogP2.27
TPSA139.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580531
2-(5-tert-butyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580452
2-(5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid
CID 175580611
2-[4-chloro-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylic acid
CID 175580877
2-(3-cyano-4-methoxypyrrol-1-yl)pyridine-4-carboxylic acid
CID 59477651
tert-butyl 4-[7-(4-chloro-2-pyridinyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580253
2-(2-propan-2-ylimidazol-1-yl)pyridine-4-carboxylic acid
CID 28560964
nitroso 2-[5-cyclopropyl-4-[(2S)-2-methylpiperazin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-4-carboxylate
CID 175580907
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486
2-[(Z)-N-hydroxy-C-(3-methoxyphenyl)carbonimidoyl]pyridine-4-carboxylic acid
CID 137246226
2-(4-amino-3-methyl-5-nitrosopyrazol-1-yl)pyridine-4-carboxylic acid
CID 155199574

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The IUPAC name of 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid (CID 175580413) is 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid.
What is the SMILES notation for 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The canonical SMILES for 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is COc1ncnc2c1c(I)cn2-c1cc(C(=O)O)ccn1.O=NO.
What is the InChIKey of 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
The InChIKey is VKAVNSNWRRQGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN4O3.HNO2/c1-21-12-10-8(14)5-18(11(10)16-6-17-12)9-4-7(13(19)20)2-3-15-9;2-1-3/h2-6H,1H3,(H,19,20);(H,2,3).
What are the key properties of 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid?
2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid has a molecular weight of 443.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)pyridine-4-carboxylic acid;nitrous acid is sourced from PubChem (CID 175580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).