2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid

C23H26FN5O3 — CID 160868243

IUPAC2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid
SMILESC/N=C(\C)C(CCOc1c(F)cccc1-c1ccc2ncc(CCN)n2c1)=C(N)C(=O)O
InChIInChI=1S/C23H26FN5O3/c1-14(27-2)17(21(26)23(30)31)9-11-32-22-18(4-3-5-19(22)24)15-6-7-20-28-12-16(8-10-25)29(20)13-15/h3-7,12-13H,8-11,25-26H2,1-2H3,(H,30,31)/b21-17?,27-14+
InChIKeyKFOMZVLROKMPKW-XNUIAQSUSA-N
MW439.49 g/mol
LogP2.80
Rot. Bonds9

About 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid

2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid (PubChem CID 160868243) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid
PubChem CID160868243
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid
SMILESC/N=C(\C)C(CCOc1c(F)cccc1-c1ccc2ncc(CCN)n2c1)=C(N)C(=O)O
InChIInChI=1S/C23H26FN5O3/c1-14(27-2)17(21(26)23(30)31)9-11-32-22-18(4-3-5-19(22)24)15-6-7-20-28-12-16(8-10-25)29(20)13-15/h3-7,12-13H,8-11,25-26H2,1-2H3,(H,30,31)/b21-17?,27-14+
InChIKeyKFOMZVLROKMPKW-XNUIAQSUSA-N
XLogP2.80
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(8-Methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one
CID 767302
3-(7-Methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 830970
Antiproliferative agent-14
CID 86280647
3-(4-Ethoxyphenyl)-6-[(4-ethylphenyl)methylamino]imidazo[4,5-b]pyridine-2-carboxylic acid
CID 71520978
3-(imidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 397075
(8-Benzyloxy-2-methyl-imidazo[1,2-a]pyridin-3-yl)-methanol
CID 9860166
(5-(2,6-Difluoro-4-methylphenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11552953
(5-(3-Fluorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11639131
(5-(3-Fluoro-4-methylphenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11696495
8-(Benzyloxy)-2-methylimidazo[1,2-a]pyridin-3-amine
CID 13900258
2,3-Dimethyl-8-(2,6-dimethylbenzyloxy)imidazo[1,2-a]pyridine
CID 21717336
{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}acetic acid
CID 90412012

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The IUPAC name of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid (CID 160868243) is 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid.
What is the SMILES notation for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The canonical SMILES for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid is C/N=C(\C)C(CCOc1c(F)cccc1-c1ccc2ncc(CCN)n2c1)=C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
The InChIKey is KFOMZVLROKMPKW-XNUIAQSUSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-14(27-2)17(21(26)23(30)31)9-11-32-22-18(4-3-5-19(22)24)15-6-7-20-28-12-16(8-10-25)29(20)13-15/h3-7,12-13H,8-11,25-26H2,1-2H3,(H,30,31)/b21-17?,27-14+.
What are the key properties of 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid?
2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid has a molecular weight of 439.49 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[2-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-6-yl]-6-fluorophenoxy]ethyl]-4-methyliminopent-2-enoic acid is sourced from PubChem (CID 160868243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).