3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide

C24H26N6O4 — CID 68604445

IUPAC3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C24H26N6O4/c1-13-16(4-3-5-17(13)21(26)32)20-12-29(2)24(34)22(28-20)27-14-6-7-18(19(25)10-14)23(33)30-9-8-15(31)11-30/h3-7,10,12,15,31H,8-9,11,25H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyIKZOHOFMHYQSDT-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.39
Rot. Bonds5

About 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide

3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide (PubChem CID 68604445) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
PubChem CID68604445
Molecular FormulaC24H26N6O4
Molecular Weight462.51 g/mol
Exact Mass462.20
IUPAC Name3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)C3)c(N)c2)n1
InChIInChI=1S/C24H26N6O4/c1-13-16(4-3-5-17(13)21(26)32)20-12-29(2)24(34)22(28-20)27-14-6-7-18(19(25)10-14)23(33)30-9-8-15(31)11-30/h3-7,10,12,15,31H,8-9,11,25H2,1-2H3,(H2,26,32)(H,27,28)
InChIKeyIKZOHOFMHYQSDT-UHFFFAOYSA-N
XLogP1.39
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(3-amino-4-morpholin-4-ylanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide
CID 68605505
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
1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
CID 143646223
5-(3-amino-2-fluorophenyl)-3-[3-amino-4-(morpholine-4-carbonyl)anilino]-1-methylpyrazin-2-one
CID 68607099
1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
CID 58728983
2-amino-4-[[6-[3-[1-(4-tert-butylphenyl)ethenylamino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzamide
CID 143293267
N-[3-[6-[3-amino-4-(3-hydroxypyrrolidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728914
5-(3-amino-2-methylphenyl)-1-methyl-3-[4-(morpholine-4-carbonyl)anilino]pyrazin-2-one
CID 46942383
3-[3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-5-(3-amino-2-methylphenyl)-1-methylpyrazin-2-one
CID 143293167
5-(3-amino-2-methylphenyl)-3-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1-methylpyrazin-2-one
CID 118728357
N-[3-[6-[3-amino-4-(propylcarbamoyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143293160

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide?
The IUPAC name of 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide (CID 68604445) is 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide is Cc1c(C(N)=O)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCC(O)C3)c(N)c2)n1.
What is the InChIKey of 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide?
The InChIKey is IKZOHOFMHYQSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-13-16(4-3-5-17(13)21(26)32)20-12-29(2)24(34)22(28-20)27-14-6-7-18(19(25)10-14)23(33)30-9-8-15(31)11-30/h3-7,10,12,15,31H,8-9,11,25H2,1-2H3,(H2,26,32)(H,27,28).
What are the key properties of 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide?
3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide has a molecular weight of 462.51 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-amino-4-(3-hydroxypyrrolidine-1-carbonyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylbenzamide is sourced from PubChem (CID 68604445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).