6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde

C18H21FN4O — CID 162759381

IUPAC6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESC=C/C(=C(/C)C(=C)F)c1ccc2nc(NCCNC)c(C=O)n2c1
InChIInChI=1S/C18H21FN4O/c1-5-15(12(2)13(3)19)14-6-7-17-22-18(21-9-8-20-4)16(11-24)23(17)10-14/h5-7,10-11,20-21H,1,3,8-9H2,2,4H3/b15-12+
InChIKeyPFMNVILAGJCTGC-NTCAYCPXSA-N
MW328.39 g/mol
LogP3.22
Rot. Bonds8

About 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde

6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde (PubChem CID 162759381) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde
PubChem CID162759381
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde
SMILESC=C/C(=C(/C)C(=C)F)c1ccc2nc(NCCNC)c(C=O)n2c1
InChIInChI=1S/C18H21FN4O/c1-5-15(12(2)13(3)19)14-6-7-17-22-18(21-9-8-20-4)16(11-24)23(17)10-14/h5-7,10-11,20-21H,1,3,8-9H2,2,4H3/b15-12+
InChIKeyPFMNVILAGJCTGC-NTCAYCPXSA-N
XLogP3.22
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde?
The IUPAC name of 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde (CID 162759381) is 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde is C=C/C(=C(/C)C(=C)F)c1ccc2nc(NCCNC)c(C=O)n2c1.
What is the InChIKey of 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde?
The InChIKey is PFMNVILAGJCTGC-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-5-15(12(2)13(3)19)14-6-7-17-22-18(21-9-8-20-4)16(11-24)23(17)10-14/h5-7,10-11,20-21H,1,3,8-9H2,2,4H3/b15-12+.
What are the key properties of 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde?
6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde has a molecular weight of 328.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-5-fluoro-4-methylhexa-1,3,5-trien-3-yl]-2-[2-(methylamino)ethylamino]imidazo[1,2-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 162759381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).