2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde

C22H21FN4O3 — CID 90320011

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
SMILESNc1cnc(-c2ccc(C3(CO)OCCN(C=O)C3c3ccccc3)cc2F)cn1
InChIInChI=1S/C22H21FN4O3/c23-18-10-16(6-7-17(18)19-11-26-20(24)12-25-19)22(13-28)21(15-4-2-1-3-5-15)27(14-29)8-9-30-22/h1-7,10-12,14,21,28H,8-9,13H2,(H2,24,26)
InChIKeyZEGNJNVAVQPDCO-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.28
Rot. Bonds5

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde (PubChem CID 90320011) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
PubChem CID90320011
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
SMILESNc1cnc(-c2ccc(C3(CO)OCCN(C=O)C3c3ccccc3)cc2F)cn1
InChIInChI=1S/C22H21FN4O3/c23-18-10-16(6-7-17(18)19-11-26-20(24)12-25-19)22(13-28)21(15-4-2-1-3-5-15)27(14-29)8-9-30-22/h1-7,10-12,14,21,28H,8-9,13H2,(H2,24,26)
InChIKeyZEGNJNVAVQPDCO-UHFFFAOYSA-N
XLogP2.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde (CID 90320011) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde is Nc1cnc(-c2ccc(C3(CO)OCCN(C=O)C3c3ccccc3)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde?
The InChIKey is ZEGNJNVAVQPDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-18-10-16(6-7-17(18)19-11-26-20(24)12-25-19)22(13-28)21(15-4-2-1-3-5-15)27(14-29)8-9-30-22/h1-7,10-12,14,21,28H,8-9,13H2,(H2,24,26).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde has a molecular weight of 408.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde is sourced from PubChem (CID 90320011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).