2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride

C23H21ClN6O3 — CID 155777250

IUPAC2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nc(C(=O)O)co5)c4c3)cc2C#N)CC1.Cl
InChIInChI=1S/C23H20N6O3.ClH/c1-28-4-6-29(7-5-28)20-3-2-14(8-15(20)10-24)16-9-17-18(12-26-21(17)25-11-16)22-27-19(13-32-22)23(30)31;/h2-3,8-9,11-13H,4-7H2,1H3,(H,25,26)(H,30,31);1H
InChIKeyAAVBWODFLBHYMI-UHFFFAOYSA-N
MW464.91 g/mol
LogP3.63
Rot. Bonds4

About 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride

2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 155777250) has the molecular formula C23H21ClN6O3 and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride
PubChem CID155777250
Molecular FormulaC23H21ClN6O3
Molecular Weight464.91 g/mol
Exact Mass464.14
IUPAC Name2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nc(C(=O)O)co5)c4c3)cc2C#N)CC1.Cl
InChIInChI=1S/C23H20N6O3.ClH/c1-28-4-6-29(7-5-28)20-3-2-14(8-15(20)10-24)16-9-17-18(12-26-21(17)25-11-16)22-27-19(13-32-22)23(30)31;/h2-3,8-9,11-13H,4-7H2,1H3,(H,25,26)(H,30,31);1H
InChIKeyAAVBWODFLBHYMI-UHFFFAOYSA-N
XLogP3.63
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride (CID 155777250) is 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5nc(C(=O)O)co5)c4c3)cc2C#N)CC1.Cl.
What is the InChIKey of 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is AAVBWODFLBHYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3.ClH/c1-28-4-6-29(7-5-28)20-3-2-14(8-15(20)10-24)16-9-17-18(12-26-21(17)25-11-16)22-27-19(13-32-22)23(30)31;/h2-3,8-9,11-13H,4-7H2,1H3,(H,25,26)(H,30,31);1H.
What are the key properties of 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride?
2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 464.91 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-cyano-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 155777250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).