2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde

C30H44N6O — CID 87891627

IUPAC2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde
SMILESCCCCN(CCCC)c1ccc2nc(Nc3ccc(CC=O)cc3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H44N6O/c1-3-5-21-35(22-6-4-2)28-16-15-27-29(33-28)36(23-10-20-34-18-8-7-9-19-34)30(32-27)31-26-13-11-25(12-14-26)17-24-37/h11-16,24H,3-10,17-23H2,1-2H3,(H,31,32)
InChIKeyFIWMFADFLDXJLO-UHFFFAOYSA-N
MW504.72 g/mol
LogP6.20
Rot. Bonds15

About 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde

2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde (PubChem CID 87891627) has the molecular formula C30H44N6O and a molecular weight of 504.72 g/mol. Its IUPAC name is 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde
PubChem CID87891627
Molecular FormulaC30H44N6O
Molecular Weight504.72 g/mol
Exact Mass504.36
IUPAC Name2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde
SMILESCCCCN(CCCC)c1ccc2nc(Nc3ccc(CC=O)cc3)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C30H44N6O/c1-3-5-21-35(22-6-4-2)28-16-15-27-29(33-28)36(23-10-20-34-18-8-7-9-19-34)30(32-27)31-26-13-11-25(12-14-26)17-24-37/h11-16,24H,3-10,17-23H2,1-2H3,(H,31,32)
InChIKeyFIWMFADFLDXJLO-UHFFFAOYSA-N
XLogP6.20
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde?
The IUPAC name of 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde (CID 87891627) is 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde is CCCCN(CCCC)c1ccc2nc(Nc3ccc(CC=O)cc3)n(CCCN3CCCCC3)c2n1.
What is the InChIKey of 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde?
The InChIKey is FIWMFADFLDXJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O/c1-3-5-21-35(22-6-4-2)28-16-15-27-29(33-28)36(23-10-20-34-18-8-7-9-19-34)30(32-27)31-26-13-11-25(12-14-26)17-24-37/h11-16,24H,3-10,17-23H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde?
2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde has a molecular weight of 504.72 g/mol, XLogP of 6.20, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(dibutylamino)-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]phenyl]acetaldehyde is sourced from PubChem (CID 87891627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).