1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide

C25H30N6O2 — CID 143646223

IUPAC1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCC(C(N)=O)CC4)c(N)c3)n2)c1C
InChIInChI=1S/C25H30N6O2/c1-15-5-4-6-19(16(15)2)21-14-30(3)25(33)24(29-21)28-18-7-8-22(20(26)13-18)31-11-9-17(10-12-31)23(27)32/h4-8,13-14,17H,9-12,26H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyRMSYNVKUMKDXDC-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.09
Rot. Bonds5

About 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide

1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 143646223) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
PubChem CID143646223
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESCc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCC(C(N)=O)CC4)c(N)c3)n2)c1C
InChIInChI=1S/C25H30N6O2/c1-15-5-4-6-19(16(15)2)21-14-30(3)25(33)24(29-21)28-18-7-8-22(20(26)13-18)31-11-9-17(10-12-31)23(27)32/h4-8,13-14,17H,9-12,26H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyRMSYNVKUMKDXDC-UHFFFAOYSA-N
XLogP3.09
TPSA119.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(4-Methyl-3-oxo-3,4-dihydroquinoxalin-2-YL)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 16010115
1-(3-oxo-3,4-dihydroquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30443801
1-Benzyl-3-[4-(2-ethylbutanoyl)piperazin-1-yl]quinoxalin-2-one
CID 50837341
1-Methyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]quinoxalin-2-one
CID 53131440
1-Methyl-3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]quinoxalin-2-one
CID 53131448
1-methyl-3-{4-[2-(2-methylphenyl)acetyl]piperazino}-2(1H)-quinoxalinone
CID 53131467
(3S)-N-[(2-methylphenyl)methyl]-1-(3-oxo-4H-quinoxalin-2-yl)piperidine-3-carboxamide
CID 30453828
N-(3-ethylphenyl)-2-[2-oxo-3-(piperidin-1-yl)quinoxalin-1(2H)-yl]acetamide
CID 49815042
1-(4-Benzyl-3-oxo-3,4-dihydroquinoxalin-2-YL)-N-[3-(piperidin-1-YL)propyl]piperidine-4-carboxamide
CID 53026725
1-(4-benzyl-3-oxo-3,4-dihydroquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-4-carboxamide
CID 53062457
(3S)-1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 95068897
(3S)-1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 95068938

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 143646223) is 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is Cc1cccc(-c2cn(C)c(=O)c(Nc3ccc(N4CCC(C(N)=O)CC4)c(N)c3)n2)c1C.
What is the InChIKey of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is RMSYNVKUMKDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-5-4-6-19(16(15)2)21-14-30(3)25(33)24(29-21)28-18-7-8-22(20(26)13-18)31-11-9-17(10-12-31)23(27)32/h4-8,13-14,17H,9-12,26H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide?
1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[[6-(2,3-dimethylphenyl)-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 143646223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).