5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one

C22H23FN6O3 — CID 68607099

IUPAC5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one
SMILESCn1cc(-c2cccc(N)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)c(N)c2)c1=O
InChIInChI=1S/C22H23FN6O3/c1-28-12-18(15-3-2-4-16(24)19(15)23)27-20(22(28)31)26-13-5-6-14(17(25)11-13)21(30)29-7-9-32-10-8-29/h2-6,11-12H,7-10,24-25H2,1H3,(H,26,27)
InChIKeyVICAAPVSUMVLKD-UHFFFAOYSA-N
MW438.46 g/mol
LogP1.97
Rot. Bonds4

About 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one

5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one (PubChem CID 68607099) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one
PubChem CID68607099
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one
SMILESCn1cc(-c2cccc(N)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)c(N)c2)c1=O
InChIInChI=1S/C22H23FN6O3/c1-28-12-18(15-3-2-4-16(24)19(15)23)27-20(22(28)31)26-13-5-6-14(17(25)11-13)21(30)29-7-9-32-10-8-29/h2-6,11-12H,7-10,24-25H2,1H3,(H,26,27)
InChIKeyVICAAPVSUMVLKD-UHFFFAOYSA-N
XLogP1.97
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 46942383
3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68605505
3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68604445
N-[3-[6-[3-amino-4-(thiomorpholine-4-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895364
5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholin-4-ylmethyl)anilino]pyrazin-2-one
CID 68874747
3-(3-aminoanilino)-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 68605567
4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoic acid
CID 66610147
ethyl 4-tert-butyl-2-[[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]anilino]methyl]benzoate
CID 66610366
3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 143293167
3-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 143293259
N-[3-[6-[3-amino-4-(4-hydroxypiperidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-3a,4,5,6,7,7a-hexahydro-1-benzothiophene-2-carboxamide
CID 143293253
N-[3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-piperidin-1-ylbenzamide
CID 58729004

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one?
The IUPAC name of 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one (CID 68607099) is 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one.
What is the SMILES notation for 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one?
The canonical SMILES for 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one is Cn1cc(-c2cccc(N)c2F)nc(Nc2ccc(C(=O)N3CCOCC3)c(N)c2)c1=O.
What is the InChIKey of 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one?
The InChIKey is VICAAPVSUMVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-28-12-18(15-3-2-4-16(24)19(15)23)27-20(22(28)31)26-13-5-6-14(17(25)11-13)21(30)29-7-9-32-10-8-29/h2-6,11-12H,7-10,24-25H2,1H3,(H,26,27).
What are the key properties of 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one?
5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one has a molecular weight of 438.46 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one is sourced from PubChem (CID 68607099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).