(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one

C24H30FN5O — CID 145200093

IUPAC(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1C=C(N2CCN(C)[C@@H](C)C2)C=CC1C)c1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C24H30FN5O/c1-16(20-11-22(25)24-26-17(2)12-29(24)14-20)10-23(31)30-15-21(7-6-18(30)3)28-9-8-27(5)19(4)13-28/h6-7,10-12,14-15,18-19H,8-9,13H2,1-5H3/b16-10+/t18?,19-/m0/s1
InChIKeyAHSAGFCPZADECX-MQOASOTOSA-N
MW423.54 g/mol
LogP3.45
Rot. Bonds3

About (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one

(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one (PubChem CID 145200093) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
PubChem CID145200093
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
SMILESC/C(=C\C(=O)N1C=C(N2CCN(C)[C@@H](C)C2)C=CC1C)c1cc(F)c2nc(C)cn2c1
InChIInChI=1S/C24H30FN5O/c1-16(20-11-22(25)24-26-17(2)12-29(24)14-20)10-23(31)30-15-21(7-6-18(30)3)28-9-8-27(5)19(4)13-28/h6-7,10-12,14-15,18-19H,8-9,13H2,1-5H3/b16-10+/t18?,19-/m0/s1
InChIKeyAHSAGFCPZADECX-MQOASOTOSA-N
XLogP3.45
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[5-(4-cyclobutylpiperazin-1-yl)-2-methyl-2H-pyridin-1-yl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one;ethane
CID 144885288
7-[(3S)-3,4-dimethylpiperazin-1-yl]-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885515
(E)-1-[5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-methylidene-1-pyridinyl]-3-(8-ethyl-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one
CID 142362033
2-[3-[(3R)-3,4-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887572
2-[3-[(3R)-3,4-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol;dihydrochloride
CID 156887571
methyl 8-fluoro-2-methylimidazo[1,2-a]pyridine-6-carboxylate
CID 154869268
(2R)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(3-methylpiperazin-1-yl)-4-oxo-3H-pyrido[1,2-a][1,3,5]triazine-2-carboxylic acid
CID 172554646
tert-butyl 4-[6-[[1-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-methylprop-1-enyl]amino]-5-methyl-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 168888282
4-(3,4-dimethylpiperazin-1-yl)-2,6-dimethylpyridine-3-carboxylic acid
CID 81052987
N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 166848134
8-fluoro-2-methylimidazo[1,2-a]pyridin-6-amine;dihydrochloride
CID 167500561
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67754534

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one (CID 145200093) is (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one is C/C(=C\C(=O)N1C=C(N2CCN(C)[C@@H](C)C2)C=CC1C)c1cc(F)c2nc(C)cn2c1.
What is the InChIKey of (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
The InChIKey is AHSAGFCPZADECX-MQOASOTOSA-N. The full InChI is InChI=1S/C24H30FN5O/c1-16(20-11-22(25)24-26-17(2)12-29(24)14-20)10-23(31)30-15-21(7-6-18(30)3)28-9-8-27(5)19(4)13-28/h6-7,10-12,14-15,18-19H,8-9,13H2,1-5H3/b16-10+/t18?,19-/m0/s1.
What are the key properties of (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one?
(E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one has a molecular weight of 423.54 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-2H-pyridin-1-yl]-3-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)but-2-en-1-one is sourced from PubChem (CID 145200093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).