2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile

C21H16FN5S — CID 69311050

IUPAC2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CCc1nc(NCCc2cccc(F)c2)ncc1-c1nc2ccccc2s1
InChIInChI=1S/C21H16FN5S/c22-15-5-3-4-14(12-15)9-11-24-21-25-13-16(17(27-21)8-10-23)20-26-18-6-1-2-7-19(18)28-20/h1-7,12-13H,8-9,11H2,(H,24,25,27)
InChIKeyQIGXVIACVWOOAX-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.61
Rot. Bonds6

About 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile

2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 69311050) has the molecular formula C21H16FN5S and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID69311050
Molecular FormulaC21H16FN5S
Molecular Weight389.46 g/mol
Exact Mass389.11
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CCc1nc(NCCc2cccc(F)c2)ncc1-c1nc2ccccc2s1
InChIInChI=1S/C21H16FN5S/c22-15-5-3-4-14(12-15)9-11-24-21-25-13-16(17(27-21)8-10-23)20-26-18-6-1-2-7-19(18)28-20/h1-7,12-13H,8-9,11H2,(H,24,25,27)
InChIKeyQIGXVIACVWOOAX-UHFFFAOYSA-N
XLogP4.61
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile 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 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile (CID 69311050) is 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile is N#CCc1nc(NCCc2cccc(F)c2)ncc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is QIGXVIACVWOOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5S/c22-15-5-3-4-14(12-15)9-11-24-21-25-13-16(17(27-21)8-10-23)20-26-18-6-1-2-7-19(18)28-20/h1-7,12-13H,8-9,11H2,(H,24,25,27).
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile?
2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 389.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69311050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).