4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C34H38FN5O3 — CID 66894885

IUPAC4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CN3CCOCC3)c(F)c2)n1
InChIInChI=1S/C34H38FN5O3/c1-22-27(7-6-8-29(22)38-32(41)23-9-12-25(13-10-23)34(2,3)4)30-21-39(5)33(42)31(37-30)36-26-14-11-24(28(35)19-26)20-40-15-17-43-18-16-40/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37)(H,38,41)
InChIKeyUGYCOPYXNAJCST-UHFFFAOYSA-N
MW583.71 g/mol
LogP6.02
Rot. Bonds7

About 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 66894885) has the molecular formula C34H38FN5O3 and a molecular weight of 583.71 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID66894885
Molecular FormulaC34H38FN5O3
Molecular Weight583.71 g/mol
Exact Mass583.30
IUPAC Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CN3CCOCC3)c(F)c2)n1
InChIInChI=1S/C34H38FN5O3/c1-22-27(7-6-8-29(22)38-32(41)23-9-12-25(13-10-23)34(2,3)4)30-21-39(5)33(42)31(37-30)36-26-14-11-24(28(35)19-26)20-40-15-17-43-18-16-40/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37)(H,38,41)
InChIKeyUGYCOPYXNAJCST-UHFFFAOYSA-N
XLogP6.02
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
5-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-fluorobenzamide
CID 68605277
4-tert-butyl-N-[3-[6-[4-(hydroxymethyl)-3-methoxyanilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729009
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966
4-tert-butyl-N-[3-[6-[3-(hydroxymethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 11852272
N-[3-[6-[3-amino-4-[(cyclopropylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729133
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 126668115
N-[3-[6-[3-(benzylamino)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 66895931
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 66894885) is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(CN3CCOCC3)c(F)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is UGYCOPYXNAJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN5O3/c1-22-27(7-6-8-29(22)38-32(41)23-9-12-25(13-10-23)34(2,3)4)30-21-39(5)33(42)31(37-30)36-26-14-11-24(28(35)19-26)20-40-15-17-43-18-16-40/h6-14,19,21H,15-18,20H2,1-5H3,(H,36,37)(H,38,41).
What are the key properties of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 583.71 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(morpholin-4-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 66894885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).