2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

C24H24N4OS — CID 89438672

IUPAC2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1ccccc1Nc1ncnc2cc(-c3ccc(CCN4CCCC4)cc3)sc12
InChIInChI=1S/C24H24N4OS/c29-21-6-2-1-5-19(21)27-24-23-20(25-16-26-24)15-22(30-23)18-9-7-17(8-10-18)11-14-28-12-3-4-13-28/h1-2,5-10,15-16,29H,3-4,11-14H2,(H,25,26,27)
InChIKeyOYWMGBUZLKRJCV-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.45
Rot. Bonds6

About 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 89438672) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID89438672
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1ccccc1Nc1ncnc2cc(-c3ccc(CCN4CCCC4)cc3)sc12
InChIInChI=1S/C24H24N4OS/c29-21-6-2-1-5-19(21)27-24-23-20(25-16-26-24)15-22(30-23)18-9-7-17(8-10-18)11-14-28-12-3-4-13-28/h1-2,5-10,15-16,29H,3-4,11-14H2,(H,25,26,27)
InChIKeyOYWMGBUZLKRJCV-UHFFFAOYSA-N
XLogP5.45
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 89438672) is 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1ccccc1Nc1ncnc2cc(-c3ccc(CCN4CCCC4)cc3)sc12.
What is the InChIKey of 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is OYWMGBUZLKRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-21-6-2-1-5-19(21)27-24-23-20(25-16-26-24)15-22(30-23)18-9-7-17(8-10-18)11-14-28-12-3-4-13-28/h1-2,5-10,15-16,29H,3-4,11-14H2,(H,25,26,27).
What are the key properties of 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 416.55 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 89438672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).