2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine

C29H41N5 — CID 69004574

IUPAC2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCC(C)N1CCN(CC=Cc2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C29H41N5/c1-6-9-24(5)33-18-16-32(17-19-33)15-8-10-25-11-13-26(14-12-25)21-34-27(7-2)31-28-22(3)20-23(4)30-29(28)34/h8,10-14,20,24H,6-7,9,15-19,21H2,1-5H3
InChIKeyIWFZQYXZNRQRJD-UHFFFAOYSA-N
MW459.68 g/mol
LogP5.48
Rot. Bonds9

About 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 69004574) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID69004574
Molecular FormulaC29H41N5
Molecular Weight459.68 g/mol
Exact Mass459.34
IUPAC Name2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCCC(C)N1CCN(CC=Cc2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C29H41N5/c1-6-9-24(5)33-18-16-32(17-19-33)15-8-10-25-11-13-26(14-12-25)21-34-27(7-2)31-28-22(3)20-23(4)30-29(28)34/h8,10-14,20,24H,6-7,9,15-19,21H2,1-5H3
InChIKeyIWFZQYXZNRQRJD-UHFFFAOYSA-N
XLogP5.48
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 69004574) is 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCCC(C)N1CCN(CC=Cc2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)CC1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is IWFZQYXZNRQRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5/c1-6-9-24(5)33-18-16-32(17-19-33)15-8-10-25-11-13-26(14-12-25)21-34-27(7-2)31-28-22(3)20-23(4)30-29(28)34/h8,10-14,20,24H,6-7,9,15-19,21H2,1-5H3.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 459.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-(4-pentan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 69004574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).