2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde

C24H25FN4O2 — CID 90309231

IUPAC2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde
SMILESNc1nc2cc(F)c(-c3ccccc3C3CCCN3C=O)cc2cc1N1CCOCC1
InChIInChI=1S/C24H25FN4O2/c25-20-14-21-16(13-23(24(26)27-21)28-8-10-31-11-9-28)12-19(20)17-4-1-2-5-18(17)22-6-3-7-29(22)15-30/h1-2,4-5,12-15,22H,3,6-11H2,(H2,26,27)
InChIKeyLUINEBLNQQKWIM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.75
Rot. Bonds4

About 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde

2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 90309231) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde
PubChem CID90309231
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Name2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde
SMILESNc1nc2cc(F)c(-c3ccccc3C3CCCN3C=O)cc2cc1N1CCOCC1
InChIInChI=1S/C24H25FN4O2/c25-20-14-21-16(13-23(24(26)27-21)28-8-10-31-11-9-28)12-19(20)17-4-1-2-5-18(17)22-6-3-7-29(22)15-30/h1-2,4-5,12-15,22H,3,6-11H2,(H2,26,27)
InChIKeyLUINEBLNQQKWIM-UHFFFAOYSA-N
XLogP3.75
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde (CID 90309231) is 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde is Nc1nc2cc(F)c(-c3ccccc3C3CCCN3C=O)cc2cc1N1CCOCC1.
What is the InChIKey of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is LUINEBLNQQKWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-20-14-21-16(13-23(24(26)27-21)28-8-10-31-11-9-28)12-19(20)17-4-1-2-5-18(17)22-6-3-7-29(22)15-30/h1-2,4-5,12-15,22H,3,6-11H2,(H2,26,27).
What are the key properties of 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde?
2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 420.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-7-fluoro-3-morpholin-4-ylquinolin-6-yl)phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 90309231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).