2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide

C27H36N8O3 — CID 25022639

IUPAC2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide
SMILESCc1ncn(CC(=O)NC2CCCNC2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C27H36N8O3/c1-19-13-31-26(29-12-10-21-7-4-3-5-8-21)27(38)35(19)17-24(36)30-15-23-20(2)32-18-34(23)16-25(37)33-22-9-6-11-28-14-22/h3-5,7-8,13,18,22,28H,6,9-12,14-17H2,1-2H3,(H,29,31)(H,30,36)(H,33,37)
InChIKeyWUJDCZADSIDIKU-UHFFFAOYSA-N
MW520.64 g/mol
LogP0.90
Rot. Bonds11

About 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide

2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide (PubChem CID 25022639) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide.

Molecular Properties

Compound Name2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide
PubChem CID25022639
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide
SMILESCc1ncn(CC(=O)NC2CCCNC2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C27H36N8O3/c1-19-13-31-26(29-12-10-21-7-4-3-5-8-21)27(38)35(19)17-24(36)30-15-23-20(2)32-18-34(23)16-25(37)33-22-9-6-11-28-14-22/h3-5,7-8,13,18,22,28H,6,9-12,14-17H2,1-2H3,(H,29,31)(H,30,36)(H,33,37)
InChIKeyWUJDCZADSIDIKU-UHFFFAOYSA-N
XLogP0.90
TPSA134.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide with MolForge

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
PF-232798
CID 53316710
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
Stk237441
CID 2785128
N-[(1S)-1-(3-fluorophenyl)-3-[(1R,5S)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]acetamide
CID 11785237
N-[(1S)-3-[(1S,5R)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992577
N-[(1S)-3-[(1S,5R)-3-(2-methyl-5-propanoyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992639
N-[(1S)-3-[(1S,5R)-3-[2-methyl-5-(2-methylpropanoyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]acetamide
CID 50992640
methyl 3-[(1S,5R)-8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 50992641
N-[(1S)-3-[(1R,5S)-3-(5-acetyl-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]acetamide
CID 50992720

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide?
The IUPAC name of 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide (CID 25022639) is 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide.
What is the SMILES notation for 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide?
The canonical SMILES for 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide is Cc1ncn(CC(=O)NC2CCCNC2)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O.
What is the InChIKey of 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide?
The InChIKey is WUJDCZADSIDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-19-13-31-26(29-12-10-21-7-4-3-5-8-21)27(38)35(19)17-24(36)30-15-23-20(2)32-18-34(23)16-25(37)33-22-9-6-11-28-14-22/h3-5,7-8,13,18,22,28H,6,9-12,14-17H2,1-2H3,(H,29,31)(H,30,36)(H,33,37).
What are the key properties of 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide?
2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide has a molecular weight of 520.64 g/mol, XLogP of 0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-[[[2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetyl]amino]methyl]imidazol-1-yl]-N-piperidin-3-ylacetamide is sourced from PubChem (CID 25022639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).