2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone

C23H22N4O3 — CID 146962121

IUPAC2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)nc1
InChIInChI=1S/C23H22N4O3/c1-3-4-10-29-17-6-7-19(25-14-17)20(28)13-16-5-8-21-18(12-16)23(9-11-30-21)26-15(2)22(24)27-23/h5-8,12,14H,9-11,13H2,1-2H3,(H2,24,27)
InChIKeyAKUCIBKTQVLVJR-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.68
Rot. Bonds5

About 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone

2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone (PubChem CID 146962121) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
PubChem CID146962121
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
SMILESCC#CCOc1ccc(C(=O)Cc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)nc1
InChIInChI=1S/C23H22N4O3/c1-3-4-10-29-17-6-7-19(25-14-17)20(28)13-16-5-8-21-18(12-16)23(9-11-30-21)26-15(2)22(24)27-23/h5-8,12,14H,9-11,13H2,1-2H3,(H2,24,27)
InChIKeyAKUCIBKTQVLVJR-UHFFFAOYSA-N
XLogP2.68
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
CID 157250697
1-[5-(4-aminobut-2-ynoxy)-2-pyridinyl]-2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]ethanone
CID 148827557
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[5-(4-chlorobut-2-ynoxy)-2-pyridinyl]ethanone
CID 153040366
5-but-2-ynoxypyridine-2-carboxylic acid
CID 67979507
2-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]-1-(5-chloro-2-pyridinyl)ethanone
CID 158353793
5-but-2-ynoxypyridine-2-carboxylate
CID 86728160
CID 158327362
CID 158327362
CID 147085200
CID 147085200
2-[3-(1-amino-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 157095064
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone
CID 161449620
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
CID 158031979
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283

Frequently Asked Questions

What is the IUPAC name of 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone (CID 146962121) is 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone is CC#CCOc1ccc(C(=O)Cc2ccc3c(c2)C2(CCO3)N=C(C)C(N)=N2)nc1.
What is the InChIKey of 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
The InChIKey is AKUCIBKTQVLVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-4-10-29-17-6-7-19(25-14-17)20(28)13-16-5-8-21-18(12-16)23(9-11-30-21)26-15(2)22(24)27-23/h5-8,12,14H,9-11,13H2,1-2H3,(H2,24,27).
What are the key properties of 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone?
2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone has a molecular weight of 402.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4'-amino-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-6-yl)-1-(5-but-2-ynoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 146962121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).