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

C27H29N5O2S — CID 164619714

IUPACethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc23)c1
InChIInChI=1S/C27H29N5O2S/c1-3-31-12-14-32(15-13-31)22-10-8-21(9-11-22)29-27-28-17-24-25(30-27)23(18-35-24)19-6-5-7-20(16-19)26(33)34-4-2/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,28,29,30)
InChIKeyYBIRFEGOAXQZOY-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.42
Rot. Bonds7

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

ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate (PubChem CID 164619714) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
PubChem CID164619714
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC Nameethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2csc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc23)c1
InChIInChI=1S/C27H29N5O2S/c1-3-31-12-14-32(15-13-31)22-10-8-21(9-11-22)29-27-28-17-24-25(30-27)23(18-35-24)19-6-5-7-20(16-19)26(33)34-4-2/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,28,29,30)
InChIKeyYBIRFEGOAXQZOY-UHFFFAOYSA-N
XLogP5.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate?
The IUPAC name of ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate (CID 164619714) is ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate is CCOC(=O)c1cccc(-c2csc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc23)c1.
What is the InChIKey of ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate?
The InChIKey is YBIRFEGOAXQZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-3-31-12-14-32(15-13-31)22-10-8-21(9-11-22)29-27-28-17-24-25(30-27)23(18-35-24)19-6-5-7-20(16-19)26(33)34-4-2/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate?
ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate has a molecular weight of 487.63 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 164619714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).