(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate

C22H24N4O2S — CID 159275366

IUPAC(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(N2CCCC2)cc1)OC1CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C22H24N4O2S/c27-20(13-16-3-5-17(6-4-16)25-9-1-2-10-25)28-18-7-11-26(14-18)22-21-19(8-12-29-21)23-15-24-22/h3-6,8,12,15,18H,1-2,7,9-11,13-14H2
InChIKeyWBOCEGGBVQUNPZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.66
Rot. Bonds5

About (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate

(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate (PubChem CID 159275366) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate.

Molecular Properties

Compound Name(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate
PubChem CID159275366
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(N2CCCC2)cc1)OC1CCN(c2ncnc3ccsc23)C1
InChIInChI=1S/C22H24N4O2S/c27-20(13-16-3-5-17(6-4-16)25-9-1-2-10-25)28-18-7-11-26(14-18)22-21-19(8-12-29-21)23-15-24-22/h3-6,8,12,15,18H,1-2,7,9-11,13-14H2
InChIKeyWBOCEGGBVQUNPZ-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate?
The IUPAC name of (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate (CID 159275366) is (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate.
What is the SMILES notation for (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate?
The canonical SMILES for (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate is O=C(Cc1ccc(N2CCCC2)cc1)OC1CCN(c2ncnc3ccsc23)C1.
What is the InChIKey of (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate?
The InChIKey is WBOCEGGBVQUNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c27-20(13-16-3-5-17(6-4-16)25-9-1-2-10-25)28-18-7-11-26(14-18)22-21-19(8-12-29-21)23-15-24-22/h3-6,8,12,15,18H,1-2,7,9-11,13-14H2.
What are the key properties of (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate?
(1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate has a molecular weight of 408.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl) 2-(4-pyrrolidin-1-ylphenyl)acetate is sourced from PubChem (CID 159275366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).