2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine

C17H23N5O — CID 19911550

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine
SMILESC#CCOCCn1c(CN2CCN(C)CC2)nc2cccnc21
InChIInChI=1S/C17H23N5O/c1-3-12-23-13-11-22-16(14-21-9-7-20(2)8-10-21)19-15-5-4-6-18-17(15)22/h1,4-6H,7-14H2,2H3
InChIKeyIZIJMHJRJAKFEX-UHFFFAOYSA-N
MW313.41 g/mol
LogP0.83
Rot. Bonds6

About 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine

2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine (PubChem CID 19911550) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine
PubChem CID19911550
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine
SMILESC#CCOCCn1c(CN2CCN(C)CC2)nc2cccnc21
InChIInChI=1S/C17H23N5O/c1-3-12-23-13-11-22-16(14-21-9-7-20(2)8-10-21)19-15-5-4-6-18-17(15)22/h1,4-6H,7-14H2,2H3
InChIKeyIZIJMHJRJAKFEX-UHFFFAOYSA-N
XLogP0.83
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine (CID 19911550) is 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine is C#CCOCCn1c(CN2CCN(C)CC2)nc2cccnc21.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine?
The InChIKey is IZIJMHJRJAKFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-12-23-13-11-22-16(14-21-9-7-20(2)8-10-21)19-15-5-4-6-18-17(15)22/h1,4-6H,7-14H2,2H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine?
2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine has a molecular weight of 313.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-3-(2-prop-2-ynoxyethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 19911550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).