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

C28H30Cl2N6O3S2 — CID 69402997

IUPAC3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride
SMILESCN1CCN(CCOc2cccc(-c3csc4nc(-c5cccs5)nc(N(C)C5=CC(=O)NC5=O)c34)c2)CC1.Cl.Cl
InChIInChI=1S/C28H28N6O3S2.2ClH/c1-32-8-10-34(11-9-32)12-13-37-19-6-3-5-18(15-19)20-17-39-28-24(20)26(30-25(31-28)22-7-4-14-38-22)33(2)21-16-23(35)29-27(21)36;;/h3-7,14-17H,8-13H2,1-2H3,(H,29,35,36);2*1H
InChIKeyFVONKFOOVATCGI-UHFFFAOYSA-N
MW633.63 g/mol
LogP4.53
Rot. Bonds8

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

3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride (PubChem CID 69402997) has the molecular formula C28H30Cl2N6O3S2 and a molecular weight of 633.63 g/mol. Its IUPAC name is 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride.

Molecular Properties

Compound Name3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride
PubChem CID69402997
Molecular FormulaC28H30Cl2N6O3S2
Molecular Weight633.63 g/mol
Exact Mass632.12
IUPAC Name3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride
SMILESCN1CCN(CCOc2cccc(-c3csc4nc(-c5cccs5)nc(N(C)C5=CC(=O)NC5=O)c34)c2)CC1.Cl.Cl
InChIInChI=1S/C28H28N6O3S2.2ClH/c1-32-8-10-34(11-9-32)12-13-37-19-6-3-5-18(15-19)20-17-39-28-24(20)26(30-25(31-28)22-7-4-14-38-22)33(2)21-16-23(35)29-27(21)36;;/h3-7,14-17H,8-13H2,1-2H3,(H,29,35,36);2*1H
InChIKeyFVONKFOOVATCGI-UHFFFAOYSA-N
XLogP4.53
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride?
The IUPAC name of 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride (CID 69402997) is 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride.
What is the SMILES notation for 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride?
The canonical SMILES for 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride is CN1CCN(CCOc2cccc(-c3csc4nc(-c5cccs5)nc(N(C)C5=CC(=O)NC5=O)c34)c2)CC1.Cl.Cl.
What is the InChIKey of 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride?
The InChIKey is FVONKFOOVATCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S2.2ClH/c1-32-8-10-34(11-9-32)12-13-37-19-6-3-5-18(15-19)20-17-39-28-24(20)26(30-25(31-28)22-7-4-14-38-22)33(2)21-16-23(35)29-27(21)36;;/h3-7,14-17H,8-13H2,1-2H3,(H,29,35,36);2*1H.
What are the key properties of 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride?
3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride has a molecular weight of 633.63 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl]amino]pyrrole-2,5-dione;dihydrochloride is sourced from PubChem (CID 69402997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).