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

C22H21FN4O3 — CID 130356458

IUPAC2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde
SMILESNc1cnc(-c2ccc(-c3ccccc3C3(CO)CN(C=O)CCO3)cc2F)cn1
InChIInChI=1S/C22H21FN4O3/c23-19-9-15(5-6-17(19)20-10-26-21(24)11-25-20)16-3-1-2-4-18(16)22(13-28)12-27(14-29)7-8-30-22/h1-6,9-11,14,28H,7-8,12-13H2,(H2,24,26)
InChIKeyYTDIZNBXVYOHKD-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.21
Rot. Bonds5

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

2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde (PubChem CID 130356458) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde
PubChem CID130356458
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde
SMILESNc1cnc(-c2ccc(-c3ccccc3C3(CO)CN(C=O)CCO3)cc2F)cn1
InChIInChI=1S/C22H21FN4O3/c23-19-9-15(5-6-17(19)20-10-26-21(24)11-25-20)16-3-1-2-4-18(16)22(13-28)12-27(14-29)7-8-30-22/h1-6,9-11,14,28H,7-8,12-13H2,(H2,24,26)
InChIKeyYTDIZNBXVYOHKD-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde?
The IUPAC name of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde (CID 130356458) is 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde.
What is the SMILES notation for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde?
The canonical SMILES for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde is Nc1cnc(-c2ccc(-c3ccccc3C3(CO)CN(C=O)CCO3)cc2F)cn1.
What is the InChIKey of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde?
The InChIKey is YTDIZNBXVYOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-19-9-15(5-6-17(19)20-10-26-21(24)11-25-20)16-3-1-2-4-18(16)22(13-28)12-27(14-29)7-8-30-22/h1-6,9-11,14,28H,7-8,12-13H2,(H2,24,26).
What are the key properties of 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde?
2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde has a molecular weight of 408.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-2-(hydroxymethyl)morpholine-4-carbaldehyde is sourced from PubChem (CID 130356458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).