3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide

C26H28N6OS — CID 90466694

IUPAC3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC)c5)c4n3)cc2)CC1
InChIInChI=1S/C26H28N6OS/c1-3-31-11-13-32(14-12-31)21-9-7-20(8-10-21)29-26-28-16-23-24(30-26)22(17-34-23)18-5-4-6-19(15-18)25(33)27-2/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyRBMTYHLZXQHFGL-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.60
Rot. Bonds6

About 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide

3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide (PubChem CID 90466694) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
PubChem CID90466694
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC)c5)c4n3)cc2)CC1
InChIInChI=1S/C26H28N6OS/c1-3-31-11-13-32(14-12-31)21-9-7-20(8-10-21)29-26-28-16-23-24(30-26)22(17-34-23)18-5-4-6-19(15-18)25(33)27-2/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,33)(H,28,29,30)
InChIKeyRBMTYHLZXQHFGL-UHFFFAOYSA-N
XLogP4.60
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide?
The IUPAC name of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide (CID 90466694) is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)NC)c5)c4n3)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide?
The InChIKey is RBMTYHLZXQHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-3-31-11-13-32(14-12-31)21-9-7-20(8-10-21)29-26-28-16-23-24(30-26)22(17-34-23)18-5-4-6-19(15-18)25(33)27-2/h4-10,15-17H,3,11-14H2,1-2H3,(H,27,33)(H,28,29,30).
What are the key properties of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide?
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide has a molecular weight of 472.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 90466694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).