N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide

C26H29FN4O3S — CID 171646223

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(S(C)=O)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F
InChIInChI=1S/C26H29FN4O3S/c1-16-22(34-23-10-11-29-21-8-7-19(35(5)33)13-20(21)23)9-6-17(25(16)27)12-24(32)31-18(14-28)15-30-26(2,3)4/h6-11,13-15H,12,28H2,1-5H3,(H,31,32)/b18-14+,30-15+
InChIKeyXFVSAIDEVKFWPG-PXGLPXOASA-N
MW496.61 g/mol
LogP4.54
Rot. Bonds7

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide (PubChem CID 171646223) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
PubChem CID171646223
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1c(Oc2ccnc3ccc(S(C)=O)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F
InChIInChI=1S/C26H29FN4O3S/c1-16-22(34-23-10-11-29-21-8-7-19(35(5)33)13-20(21)23)9-6-17(25(16)27)12-24(32)31-18(14-28)15-30-26(2,3)4/h6-11,13-15H,12,28H2,1-5H3,(H,31,32)/b18-14+,30-15+
InChIKeyXFVSAIDEVKFWPG-PXGLPXOASA-N
XLogP4.54
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645833
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171645403
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol
CID 171645832
N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide
CID 174371155
(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde
CID 171645533
4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide
CID 171645434
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 178094043
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
CID 171645771
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(3-fluoroazetidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171646170
4-[4-[2-[[(E)-1-amino-3-pent-4-en-2-yliminoprop-1-en-2-yl]amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
CID 171645581

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide (CID 171646223) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide is Cc1c(Oc2ccnc3ccc(S(C)=O)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The InChIKey is XFVSAIDEVKFWPG-PXGLPXOASA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-16-22(34-23-10-11-29-21-8-7-19(35(5)33)13-20(21)23)9-6-17(25(16)27)12-24(32)31-18(14-28)15-30-26(2,3)4/h6-11,13-15H,12,28H2,1-5H3,(H,31,32)/b18-14+,30-15+.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide has a molecular weight of 496.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 171646223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).