2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C25H31N7O3 — CID 122343491

IUPAC2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCN1CCN(c2cc(N3CCN(C(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)ncn2)CC1
InChIInChI=1S/C25H31N7O3/c1-28-9-11-29(12-10-28)21-17-22(27-18-26-21)30-13-15-31(16-14-30)23(33)7-4-8-32-24(34)19-5-2-3-6-20(19)25(32)35/h2-3,5-6,17-18H,4,7-16H2,1H3
InChIKeyXLBWEVXSSLRSGX-UHFFFAOYSA-N
MW477.57 g/mol
LogP0.95
Rot. Bonds6

About 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 122343491) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID122343491
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCN1CCN(c2cc(N3CCN(C(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)ncn2)CC1
InChIInChI=1S/C25H31N7O3/c1-28-9-11-29(12-10-28)21-17-22(27-18-26-21)30-13-15-31(16-14-30)23(33)7-4-8-32-24(34)19-5-2-3-6-20(19)25(32)35/h2-3,5-6,17-18H,4,7-16H2,1H3
InChIKeyXLBWEVXSSLRSGX-UHFFFAOYSA-N
XLogP0.95
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
2-[4-[4-(5-methyl-1,2-oxazol-3-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110422399
2-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122334965
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 46463580
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110407023
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108759810
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 122343491) is 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is CN1CCN(c2cc(N3CCN(C(=O)CCCN4C(=O)c5ccccc5C4=O)CC3)ncn2)CC1.
What is the InChIKey of 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is XLBWEVXSSLRSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-28-9-11-29(12-10-28)21-17-22(27-18-26-21)30-13-15-31(16-14-30)23(33)7-4-8-32-24(34)19-5-2-3-6-20(19)25(32)35/h2-3,5-6,17-18H,4,7-16H2,1H3.
What are the key properties of 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 477.57 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 122343491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).