2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine

C27H38IN5 — CID 89133847

IUPAC2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C(C)C)C(I)C2)cc1
InChIInChI=1S/C27H38IN5/c1-6-25-30-26-20(4)16-21(5)29-27(26)33(25)17-23-11-9-22(10-12-23)8-7-13-31-14-15-32(19(2)3)24(28)18-31/h9-12,16,19,24H,6-8,13-15,17-18H2,1-5H3
InChIKeyBQEHQOHHLKSQBQ-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.38
Rot. Bonds8

About 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine

2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 89133847) has the molecular formula C27H38IN5 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine
PubChem CID89133847
Molecular FormulaC27H38IN5
Molecular Weight559.54 g/mol
Exact Mass559.22
IUPAC Name2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C(C)C)C(I)C2)cc1
InChIInChI=1S/C27H38IN5/c1-6-25-30-26-20(4)16-21(5)29-27(26)33(25)17-23-11-9-22(10-12-23)8-7-13-31-14-15-32(19(2)3)24(28)18-31/h9-12,16,19,24H,6-8,13-15,17-18H2,1-5H3
InChIKeyBQEHQOHHLKSQBQ-UHFFFAOYSA-N
XLogP5.38
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine (CID 89133847) is 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C(C)C)C(I)C2)cc1.
What is the InChIKey of 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine?
The InChIKey is BQEHQOHHLKSQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38IN5/c1-6-25-30-26-20(4)16-21(5)29-27(26)33(25)17-23-11-9-22(10-12-23)8-7-13-31-14-15-32(19(2)3)24(28)18-31/h9-12,16,19,24H,6-8,13-15,17-18H2,1-5H3.
What are the key properties of 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine?
2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 559.54 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[[4-[3-(3-iodo-4-propan-2-ylpiperazin-1-yl)propyl]phenyl]methyl]-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 89133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).