3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione

C24H22N6O3S — CID 67239381

IUPAC3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1CO
InChIInChI=1S/C24H22N6O3S/c1-29-7-8-30(11-13(29)12-31)24-26-16-5-3-2-4-14(16)20(27-24)19-18(22(32)28-23(19)33)15-10-25-17-6-9-34-21(15)17/h2-6,9-10,13,25,31H,7-8,11-12H2,1H3,(H,28,32,33)
InChIKeyMHPCWFLDJZCYGE-UHFFFAOYSA-N
MW474.55 g/mol
LogP1.85
Rot. Bonds4

About 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione

3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (PubChem CID 67239381) has the molecular formula C24H22N6O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
PubChem CID67239381
Molecular FormulaC24H22N6O3S
Molecular Weight474.55 g/mol
Exact Mass474.15
IUPAC Name3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
SMILESCN1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1CO
InChIInChI=1S/C24H22N6O3S/c1-29-7-8-30(11-13(29)12-31)24-26-16-5-3-2-4-14(16)20(27-24)19-18(22(32)28-23(19)33)15-10-25-17-6-9-34-21(15)17/h2-6,9-10,13,25,31H,7-8,11-12H2,1H3,(H,28,32,33)
InChIKeyMHPCWFLDJZCYGE-UHFFFAOYSA-N
XLogP1.85
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione (CID 67239381) is 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is CN1CCN(c2nc(C3=C(c4c[nH]c5ccsc45)C(=O)NC3=O)c3ccccc3n2)CC1CO.
What is the InChIKey of 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
The InChIKey is MHPCWFLDJZCYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S/c1-29-7-8-30(11-13(29)12-31)24-26-16-5-3-2-4-14(16)20(27-24)19-18(22(32)28-23(19)33)15-10-25-17-6-9-34-21(15)17/h2-6,9-10,13,25,31H,7-8,11-12H2,1H3,(H,28,32,33).
What are the key properties of 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione?
3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione has a molecular weight of 474.55 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67239381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).