3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole

C25H29ClN8O — CID 72705940

IUPAC3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCN1CCN(c2cccc(-c3nc4ncc(Cl)c(N5CCN(Cc6ccon6)CC5)c4[nH]3)c2)CC1
InChIInChI=1S/C25H29ClN8O/c1-31-6-10-33(11-7-31)20-4-2-3-18(15-20)24-28-22-23(21(26)16-27-25(22)29-24)34-12-8-32(9-13-34)17-19-5-14-35-30-19/h2-5,14-16H,6-13,17H2,1H3,(H,27,28,29)
InChIKeyIIQMMGSNJMVVQH-UHFFFAOYSA-N
MW493.02 g/mol
LogP3.34
Rot. Bonds5

About 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole

3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 72705940) has the molecular formula C25H29ClN8O and a molecular weight of 493.02 g/mol. Its IUPAC name is 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID72705940
Molecular FormulaC25H29ClN8O
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Name3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole
SMILESCN1CCN(c2cccc(-c3nc4ncc(Cl)c(N5CCN(Cc6ccon6)CC5)c4[nH]3)c2)CC1
InChIInChI=1S/C25H29ClN8O/c1-31-6-10-33(11-7-31)20-4-2-3-18(15-20)24-28-22-23(21(26)16-27-25(22)29-24)34-12-8-32(9-13-34)17-19-5-14-35-30-19/h2-5,14-16H,6-13,17H2,1H3,(H,27,28,29)
InChIKeyIIQMMGSNJMVVQH-UHFFFAOYSA-N
XLogP3.34
TPSA80.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.02
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole (CID 72705940) is 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole is CN1CCN(c2cccc(-c3nc4ncc(Cl)c(N5CCN(Cc6ccon6)CC5)c4[nH]3)c2)CC1.
What is the InChIKey of 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is IIQMMGSNJMVVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O/c1-31-6-10-33(11-7-31)20-4-2-3-18(15-20)24-28-22-23(21(26)16-27-25(22)29-24)34-12-8-32(9-13-34)17-19-5-14-35-30-19/h2-5,14-16H,6-13,17H2,1H3,(H,27,28,29).
What are the key properties of 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole?
3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 493.02 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-chloro-2-[3-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 72705940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).