4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol

C20H18N4OS — CID 117091764

IUPAC4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESNc1nc(NCCc2ccc(O)cc2)cc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H18N4OS/c21-20-23-17(16-12-26-18-4-2-1-3-15(16)18)11-19(24-20)22-10-9-13-5-7-14(25)8-6-13/h1-8,11-12,25H,9-10H2,(H3,21,22,23,24)
InChIKeyBFDJRRSBNKILQZ-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.30
Rot. Bonds5

About 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 117091764) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID117091764
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol
SMILESNc1nc(NCCc2ccc(O)cc2)cc(-c2csc3ccccc23)n1
InChIInChI=1S/C20H18N4OS/c21-20-23-17(16-12-26-18-4-2-1-3-15(16)18)11-19(24-20)22-10-9-13-5-7-14(25)8-6-13/h1-8,11-12,25H,9-10H2,(H3,21,22,23,24)
InChIKeyBFDJRRSBNKILQZ-UHFFFAOYSA-N
XLogP4.30
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol (CID 117091764) is 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol is Nc1nc(NCCc2ccc(O)cc2)cc(-c2csc3ccccc23)n1.
What is the InChIKey of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is BFDJRRSBNKILQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c21-20-23-17(16-12-26-18-4-2-1-3-15(16)18)11-19(24-20)22-10-9-13-5-7-14(25)8-6-13/h1-8,11-12,25H,9-10H2,(H3,21,22,23,24).
What are the key properties of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 362.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 117091764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).