3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

C28H31FN4O3 — CID 58072134

IUPAC3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCCCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1
InChIInChI=1S/C28H31FN4O3/c1-3-4-15-36-24-8-6-5-7-21(24)28(11-12-28)32-25-27(35)33(14-13-30-25)23-17-19(16-22(29)18(23)2)26(34)31-20-9-10-20/h5-8,13-14,16-17,20H,3-4,9-12,15H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyMZHYHDBPZFGROQ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.85
Rot. Bonds10

About 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide

3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (PubChem CID 58072134) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
PubChem CID58072134
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
SMILESCCCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1
InChIInChI=1S/C28H31FN4O3/c1-3-4-15-36-24-8-6-5-7-21(24)28(11-12-28)32-25-27(35)33(14-13-30-25)23-17-19(16-22(29)18(23)2)26(34)31-20-9-10-20/h5-8,13-14,16-17,20H,3-4,9-12,15H2,1-2H3,(H,30,32)(H,31,34)
InChIKeyMZHYHDBPZFGROQ-UHFFFAOYSA-N
XLogP4.85
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-fluoro-5-[3-[[1-(2-hydroxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690808
N-cyclopropyl-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689755
N-cyclopropyl-3-fluoro-4-methyl-5-[2-oxo-3-[2-(2-pentoxyphenyl)propan-2-ylamino]pyrazin-1-yl]benzamide
CID 159050930
3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689514
N-(cyclopropen-1-yl)-3-fluoro-5-[3-[[1-[5-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 163808149
N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689413
3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-1-(2-methylphenyl)pyrazin-2-one
CID 141324284
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide (CID 58072134) is 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is CCCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1.
What is the InChIKey of 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
The InChIKey is MZHYHDBPZFGROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-3-4-15-36-24-8-6-5-7-21(24)28(11-12-28)32-25-27(35)33(14-13-30-25)23-17-19(16-22(29)18(23)2)26(34)31-20-9-10-20/h5-8,13-14,16-17,20H,3-4,9-12,15H2,1-2H3,(H,30,32)(H,31,34).
What are the key properties of 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide?
3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide has a molecular weight of 490.58 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2-butoxyphenyl)cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 58072134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).