2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde

C25H27FN4O2 — CID 90309379

IUPAC2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde
SMILESCc1cc(F)cc(C2CCCN2C=O)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C25H27FN4O2/c1-16-11-19(26)14-20(22-3-2-6-30(22)15-31)24(16)17-4-5-21-18(12-17)13-23(25(27)28-21)29-7-9-32-10-8-29/h4-5,11-15,22H,2-3,6-10H2,1H3,(H2,27,28)
InChIKeyCQKUKPBMSLHNIA-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.06
Rot. Bonds4

About 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde

2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde (PubChem CID 90309379) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde
PubChem CID90309379
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde
SMILESCc1cc(F)cc(C2CCCN2C=O)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1
InChIInChI=1S/C25H27FN4O2/c1-16-11-19(26)14-20(22-3-2-6-30(22)15-31)24(16)17-4-5-21-18(12-17)13-23(25(27)28-21)29-7-9-32-10-8-29/h4-5,11-15,22H,2-3,6-10H2,1H3,(H2,27,28)
InChIKeyCQKUKPBMSLHNIA-UHFFFAOYSA-N
XLogP4.06
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.06
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-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde (CID 90309379) is 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde is Cc1cc(F)cc(C2CCCN2C=O)c1-c1ccc2nc(N)c(N3CCOCC3)cc2c1.
What is the InChIKey of 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde?
The InChIKey is CQKUKPBMSLHNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-16-11-19(26)14-20(22-3-2-6-30(22)15-31)24(16)17-4-5-21-18(12-17)13-23(25(27)28-21)29-7-9-32-10-8-29/h4-5,11-15,22H,2-3,6-10H2,1H3,(H2,27,28).
What are the key properties of 2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde?
2-[2-(2-amino-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 434.52 g/mol, XLogP of 4.06, 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-3-morpholin-4-ylquinolin-6-yl)-5-fluoro-3-methylphenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 90309379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).