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

C25H25N5O2S — CID 164620390

IUPAC3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-2-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-25-26-15-22-23(28-25)21(16-33-22)17-4-3-5-18(14-17)24(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyXMLGZQWHAKCFCW-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.94
Rot. Bonds6

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

3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid (PubChem CID 164620390) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
PubChem CID164620390
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid
SMILESCCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)O)c5)c4n3)cc2)CC1
InChIInChI=1S/C25H25N5O2S/c1-2-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-25-26-15-22-23(28-25)21(16-33-22)17-4-3-5-18(14-17)24(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyXMLGZQWHAKCFCW-UHFFFAOYSA-N
XLogP4.94
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.94
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]benzoic acid?
The IUPAC name of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid (CID 164620390) is 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid is CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(C(=O)O)c5)c4n3)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is XMLGZQWHAKCFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-2-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-25-26-15-22-23(28-25)21(16-33-22)17-4-3-5-18(14-17)24(31)32/h3-9,14-16H,2,10-13H2,1H3,(H,31,32)(H,26,27,28).
What are the key properties of 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid?
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 459.58 g/mol, XLogP of 4.94, 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]benzoic acid is sourced from PubChem (CID 164620390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).