6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine

C13H17Cl2N5 — CID 83017147

IUPAC6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cc(Cl)cnc2n1N1CCN(C)CC1
InChIInChI=1S/C13H17Cl2N5/c1-9(14)12-17-11-7-10(15)8-16-13(11)20(12)19-5-3-18(2)4-6-19/h7-9H,3-6H2,1-2H3
InChIKeyJTJJNHVXDPEXRZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.27
Rot. Bonds2

About 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine

6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine (PubChem CID 83017147) has the molecular formula C13H17Cl2N5 and a molecular weight of 314.22 g/mol. Its IUPAC name is 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
PubChem CID83017147
Molecular FormulaC13H17Cl2N5
Molecular Weight314.22 g/mol
Exact Mass313.09
IUPAC Name6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cc(Cl)cnc2n1N1CCN(C)CC1
InChIInChI=1S/C13H17Cl2N5/c1-9(14)12-17-11-7-10(15)8-16-13(11)20(12)19-5-3-18(2)4-6-19/h7-9H,3-6H2,1-2H3
InChIKeyJTJJNHVXDPEXRZ-UHFFFAOYSA-N
XLogP2.27
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The IUPAC name of 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine (CID 83017147) is 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The canonical SMILES for 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine is CC(Cl)c1nc2cc(Cl)cnc2n1N1CCN(C)CC1.
What is the InChIKey of 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
The InChIKey is JTJJNHVXDPEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N5/c1-9(14)12-17-11-7-10(15)8-16-13(11)20(12)19-5-3-18(2)4-6-19/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine?
6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine has a molecular weight of 314.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-chloroethyl)-3-(4-methylpiperazin-1-yl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 83017147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).