2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone

C21H17FN6O2 — CID 58449035

IUPAC2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone
SMILESNc1ncccc1NCc1cc(CC(=O)c2cnc(-c3ncco3)cn2)ccc1F
InChIInChI=1S/C21H17FN6O2/c22-15-4-3-13(8-14(15)10-26-16-2-1-5-24-20(16)23)9-19(29)17-11-28-18(12-27-17)21-25-6-7-30-21/h1-8,11-12,26H,9-10H2,(H2,23,24)
InChIKeyHPHHVVLIAQFZAH-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone

2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone (PubChem CID 58449035) has the molecular formula C21H17FN6O2 and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone
PubChem CID58449035
Molecular FormulaC21H17FN6O2
Molecular Weight404.41 g/mol
Exact Mass404.14
IUPAC Name2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone
SMILESNc1ncccc1NCc1cc(CC(=O)c2cnc(-c3ncco3)cn2)ccc1F
InChIInChI=1S/C21H17FN6O2/c22-15-4-3-13(8-14(15)10-26-16-2-1-5-24-20(16)23)9-19(29)17-11-28-18(12-27-17)21-25-6-7-30-21/h1-8,11-12,26H,9-10H2,(H2,23,24)
InChIKeyHPHHVVLIAQFZAH-UHFFFAOYSA-N
XLogP3.29
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone?
The IUPAC name of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone (CID 58449035) is 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone is Nc1ncccc1NCc1cc(CC(=O)c2cnc(-c3ncco3)cn2)ccc1F.
What is the InChIKey of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone?
The InChIKey is HPHHVVLIAQFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2/c22-15-4-3-13(8-14(15)10-26-16-2-1-5-24-20(16)23)9-19(29)17-11-28-18(12-27-17)21-25-6-7-30-21/h1-8,11-12,26H,9-10H2,(H2,23,24).
What are the key properties of 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone?
2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone has a molecular weight of 404.41 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-1-[5-(1,3-oxazol-2-yl)pyrazin-2-yl]ethanone is sourced from PubChem (CID 58449035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).