2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine

C16H23ClN4 — CID 81139474

IUPAC2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CC3CCN(C(C)C)C3)c2n1
InChIInChI=1S/C16H23ClN4/c1-11(2)20-7-6-13(9-20)10-21-15(8-17)19-14-5-4-12(3)18-16(14)21/h4-5,11,13H,6-10H2,1-3H3
InChIKeyJEAPVTXQSDIYLC-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.21
Rot. Bonds4

About 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine

2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 81139474) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID81139474
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(CC3CCN(C(C)C)C3)c2n1
InChIInChI=1S/C16H23ClN4/c1-11(2)20-7-6-13(9-20)10-21-15(8-17)19-14-5-4-12(3)18-16(14)21/h4-5,11,13H,6-10H2,1-3H3
InChIKeyJEAPVTXQSDIYLC-UHFFFAOYSA-N
XLogP3.21
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136393
2-(chloromethyl)-5-methyl-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 81136168
2-(chloromethyl)-3-(3-cyclopentylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 106005326
2-(2-chloroethyl)-5-methyl-3-(thiolan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 107297282
2-(2-chloroethyl)-5-methyl-3-[(3-methylcyclopentyl)methyl]imidazo[4,5-b]pyridine
CID 107414374
2-(chloromethyl)-5-methyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 81135382
2-(chloromethyl)-5-methoxy-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 115322890
2-(chloromethyl)-5-methyl-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
CID 81135418
2-(chloromethyl)-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-methylimidazo[4,5-b]pyridine
CID 81139635
3-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylimidazo[4,5-b]pyridin-2-amine
CID 81138771
6-chloro-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzimidazol-2-amine
CID 115470569
2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136165

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine (CID 81139474) is 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine is Cc1ccc2nc(CCl)n(CC3CCN(C(C)C)C3)c2n1.
What is the InChIKey of 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is JEAPVTXQSDIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-11(2)20-7-6-13(9-20)10-21-15(8-17)19-14-5-4-12(3)18-16(14)21/h4-5,11,13H,6-10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 306.84 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 81139474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).