3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C20H21ClN6O2 — CID 86698149

IUPAC3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3nc(Cl)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H21ClN6O2/c21-17-6-5-15-19(23-17)24-18(25(15)9-1-2-10-28)12-26-16-11-22-8-7-14(16)27(20(26)29)13-3-4-13/h5-8,11,13,28H,1-4,9-10,12H2
InChIKeyMCKPYGHZROZIEX-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.75
Rot. Bonds7

About 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 86698149) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID86698149
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc3nc(Cl)ccc3n2CCCCO)c2cnccc2n1C1CC1
InChIInChI=1S/C20H21ClN6O2/c21-17-6-5-15-19(23-17)24-18(25(15)9-1-2-10-28)12-26-16-11-22-8-7-14(16)27(20(26)29)13-3-4-13/h5-8,11,13,28H,1-4,9-10,12H2
InChIKeyMCKPYGHZROZIEX-UHFFFAOYSA-N
XLogP2.75
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 86698149) is 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc3nc(Cl)ccc3n2CCCCO)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is MCKPYGHZROZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-17-6-5-15-19(23-17)24-18(25(15)9-1-2-10-28)12-26-16-11-22-8-7-14(16)27(20(26)29)13-3-4-13/h5-8,11,13,28H,1-4,9-10,12H2.
What are the key properties of 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 412.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-hydroxybutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 86698149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).