3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione

C28H28N6O2 — CID 53474007

IUPAC3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O2/c1-17(2)34-16-20(18-8-5-7-11-22(18)34)23-24(27(36)31-26(23)35)25-19-9-4-6-10-21(19)29-28(30-25)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15H2,1-3H3,(H,31,35,36)
InChIKeyJHFLXYPDFJHPMX-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.48
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione

3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 53474007) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID53474007
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione
SMILESCC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H28N6O2/c1-17(2)34-16-20(18-8-5-7-11-22(18)34)23-24(27(36)31-26(23)35)25-19-9-4-6-10-21(19)29-28(30-25)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15H2,1-3H3,(H,31,35,36)
InChIKeyJHFLXYPDFJHPMX-UHFFFAOYSA-N
XLogP3.48
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione (CID 53474007) is 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione is CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is JHFLXYPDFJHPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-17(2)34-16-20(18-8-5-7-11-22(18)34)23-24(27(36)31-26(23)35)25-19-9-4-6-10-21(19)29-28(30-25)33-14-12-32(3)13-15-33/h4-11,16-17H,12-15H2,1-3H3,(H,31,35,36).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione?
3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 480.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 53474007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).