3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid

C17H19ClN6O4 — CID 171115197

IUPAC3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid
SMILESCN1CCN(C(=O)OC(Nc2ccc(Cl)cn2)c2nccnc2C(=O)O)CC1
InChIInChI=1S/C17H19ClN6O4/c1-23-6-8-24(9-7-23)17(27)28-15(22-12-3-2-11(18)10-21-12)13-14(16(25)26)20-5-4-19-13/h2-5,10,15H,6-9H2,1H3,(H,21,22)(H,25,26)
InChIKeyJOLLQCQYWZOTMM-UHFFFAOYSA-N
MW406.83 g/mol
LogP1.72
Rot. Bonds5

About 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid

3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid (PubChem CID 171115197) has the molecular formula C17H19ClN6O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid
PubChem CID171115197
Molecular FormulaC17H19ClN6O4
Molecular Weight406.83 g/mol
Exact Mass406.12
IUPAC Name3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid
SMILESCN1CCN(C(=O)OC(Nc2ccc(Cl)cn2)c2nccnc2C(=O)O)CC1
InChIInChI=1S/C17H19ClN6O4/c1-23-6-8-24(9-7-23)17(27)28-15(22-12-3-2-11(18)10-21-12)13-14(16(25)26)20-5-4-19-13/h2-5,10,15H,6-9H2,1H3,(H,21,22)(H,25,26)
InChIKeyJOLLQCQYWZOTMM-UHFFFAOYSA-N
XLogP1.72
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid (CID 171115197) is 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid is CN1CCN(C(=O)OC(Nc2ccc(Cl)cn2)c2nccnc2C(=O)O)CC1.
What is the InChIKey of 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid?
The InChIKey is JOLLQCQYWZOTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O4/c1-23-6-8-24(9-7-23)17(27)28-15(22-12-3-2-11(18)10-21-12)13-14(16(25)26)20-5-4-19-13/h2-5,10,15H,6-9H2,1H3,(H,21,22)(H,25,26).
What are the key properties of 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid?
3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid has a molecular weight of 406.83 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-2-pyridinyl)amino]-(4-methylpiperazine-1-carbonyl)oxymethyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 171115197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).