3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

About 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride

3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride (PubChem CID 24897196) has the molecular formula C29H31ClN6O3S2 and a molecular weight of 611.19 g/mol. Its IUPAC name is 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name	3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
PubChem CID	24897196
Molecular Formula	C29H31ClN6O3S2
Molecular Weight	611.19 g/mol
Exact Mass	610.16
IUPAC Name	3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride
SMILES	CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCN(C)CC5)cc4)c(C)c23)C1=O.Cl
InChI	InChI=1S/C29H30N6O3S2.ClH/c1-18-17-23(36)35(29(18)37)32-27-24-19(2)25(40-28(24)31-26(30-27)22-5-4-16-39-22)20-6-8-21(9-7-20)38-15-14-34-12-10-33(3)11-13-34;/h4-9,16-17H,10-15H2,1-3H3,(H,30,31,32);1H
InChIKey	NOZQEMIXRDFZJZ-UHFFFAOYSA-N
XLogP	5.09
TPSA	90.90 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?

The IUPAC name of 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride (CID 24897196) is 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride.

What is the SMILES notation for 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?

The canonical SMILES for 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3sc(-c4ccc(OCCN5CCN(C)CC5)cc4)c(C)c23)C1=O.Cl.

What is the InChIKey of 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?

The InChIKey is NOZQEMIXRDFZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S2.ClH/c1-18-17-23(36)35(29(18)37)32-27-24-19(2)25(40-28(24)31-26(30-27)22-5-4-16-39-22)20-6-8-21(9-7-20)38-15-14-34-12-10-33(3)11-13-34;/h4-9,16-17H,10-15H2,1-3H3,(H,30,31,32);1H.

What are the key properties of 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride?

3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride has a molecular weight of 611.19 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[5-methyl-6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 24897196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).