[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol

C17H15ClF2N4OS — CID 66673974

IUPAC[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CCN1
InChIInChI=1S/C17H15ClF2N4OS/c18-11-6-12(19)10(5-13(11)20)16-22-14-1-4-26-15(14)17(23-16)24-3-2-21-9(7-24)8-25/h1,4-6,9,21,25H,2-3,7-8H2
InChIKeyYFGAENHSASOSDZ-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.06
Rot. Bonds3

About [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol

[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol (PubChem CID 66673974) has the molecular formula C17H15ClF2N4OS and a molecular weight of 396.85 g/mol. Its IUPAC name is [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol
PubChem CID66673974
Molecular FormulaC17H15ClF2N4OS
Molecular Weight396.85 g/mol
Exact Mass396.06
IUPAC Name[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol
SMILESOCC1CN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CCN1
InChIInChI=1S/C17H15ClF2N4OS/c18-11-6-12(19)10(5-13(11)20)16-22-14-1-4-26-15(14)17(23-16)24-3-2-21-9(7-24)8-25/h1,4-6,9,21,25H,2-3,7-8H2
InChIKeyYFGAENHSASOSDZ-UHFFFAOYSA-N
XLogP3.06
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol 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-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The IUPAC name of [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol (CID 66673974) is [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The canonical SMILES for [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol is OCC1CN(c2nc(-c3cc(F)c(Cl)cc3F)nc3ccsc23)CCN1.
What is the InChIKey of [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
The InChIKey is YFGAENHSASOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4OS/c18-11-6-12(19)10(5-13(11)20)16-22-14-1-4-26-15(14)17(23-16)24-3-2-21-9(7-24)8-25/h1,4-6,9,21,25H,2-3,7-8H2.
What are the key properties of [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol?
[4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol has a molecular weight of 396.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 66673974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).