3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine

C23H28N6 — CID 175959537

IUPAC3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine
SMILES[H]/N=C(\C)C(C)c1cnc(N2CCN(C(C)c3ccc4cccnc4c3)CC2)nc1
InChIInChI=1S/C23H28N6/c1-16(17(2)24)21-14-26-23(27-15-21)29-11-9-28(10-12-29)18(3)20-7-6-19-5-4-8-25-22(19)13-20/h4-8,13-16,18,24H,9-12H2,1-3H3/b24-17+
InChIKeyFEYGDHPWGCDINF-JJIBRWJFSA-N
MW388.52 g/mol
LogP4.05
Rot. Bonds5

About 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine

3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine (PubChem CID 175959537) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine.

Molecular Properties

Compound Name3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine
PubChem CID175959537
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine
SMILES[H]/N=C(\C)C(C)c1cnc(N2CCN(C(C)c3ccc4cccnc4c3)CC2)nc1
InChIInChI=1S/C23H28N6/c1-16(17(2)24)21-14-26-23(27-15-21)29-11-9-28(10-12-29)18(3)20-7-6-19-5-4-8-25-22(19)13-20/h4-8,13-16,18,24H,9-12H2,1-3H3/b24-17+
InChIKeyFEYGDHPWGCDINF-JJIBRWJFSA-N
XLogP4.05
TPSA69.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinoline
CID 118911329
2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidine 6-oxide
CID 142414069
2-methyl-1-[2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidin-5-yl]propan-1-ol
CID 130366452
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
2-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118911376
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
imino-methyl-[2-[4-[1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-λ4-sulfane
CID 142414097
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118911244
2-methyl-5-[1-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 167102077
1-[2-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]ethanone
CID 118903010
imino-methyl-[2-[4-[(1S)-1-(2-methyl-1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-oxo-λ6-sulfane
CID 142414045
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane
CID 146414682

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine?
The IUPAC name of 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine (CID 175959537) is 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine.
What is the SMILES notation for 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine?
The canonical SMILES for 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine is [H]/N=C(\C)C(C)c1cnc(N2CCN(C(C)c3ccc4cccnc4c3)CC2)nc1.
What is the InChIKey of 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine?
The InChIKey is FEYGDHPWGCDINF-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H28N6/c1-16(17(2)24)21-14-26-23(27-15-21)29-11-9-28(10-12-29)18(3)20-7-6-19-5-4-8-25-22(19)13-20/h4-8,13-16,18,24H,9-12H2,1-3H3/b24-17+.
What are the key properties of 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine?
3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine has a molecular weight of 388.52 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(1-quinolin-7-ylethyl)piperazin-1-yl]pyrimidin-5-yl]butan-2-imine is sourced from PubChem (CID 175959537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).