2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine

C17H13FN6S — CID 146253159

IUPAC2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine
SMILESCNc1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1
InChIInChI=1S/C17H13FN6S/c1-20-17-22-6-9(7-23-17)14-5-12(18)11(8-21-14)16-24-13-3-2-10(19)4-15(13)25-16/h2-8H,19H2,1H3,(H,20,22,23)
InChIKeyUTQXAMHRKXILBX-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine

2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine (PubChem CID 146253159) has the molecular formula C17H13FN6S and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine
PubChem CID146253159
Molecular FormulaC17H13FN6S
Molecular Weight352.40 g/mol
Exact Mass352.09
IUPAC Name2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine
SMILESCNc1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1
InChIInChI=1S/C17H13FN6S/c1-20-17-22-6-9(7-23-17)14-5-12(18)11(8-21-14)16-24-13-3-2-10(19)4-15(13)25-16/h2-8H,19H2,1H3,(H,20,22,23)
InChIKeyUTQXAMHRKXILBX-UHFFFAOYSA-N
XLogP3.58
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine
CID 146253077
tert-butyl N-[5-[5-(6-amino-1,3-benzothiazol-2-yl)-4-fluoro-2-pyridinyl]pyrimidin-2-yl]-N-methylcarbamate
CID 146253291
3-fluoro-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
CID 114002272
3-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)aniline
CID 107795244
2-(5-chloro-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66202869
5-(6-methoxy-1,3-benzothiazol-2-yl)-N-methylpyrimidin-2-amine
CID 24804067
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255
2-(3-bromo-4-fluorophenyl)-1,3-benzothiazol-6-amine
CID 107954879
2-(2,3,4,5,6-pentafluorophenyl)-1,3-benzothiazol-6-amine
CID 66201699
2-(2,4,6-trifluorophenyl)-1,3-benzothiazol-6-amine
CID 66202280
2-(5-bromo-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 66201515

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine (CID 146253159) is 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine is CNc1ncc(-c2cc(F)c(-c3nc4ccc(N)cc4s3)cn2)cn1.
What is the InChIKey of 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine?
The InChIKey is UTQXAMHRKXILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6S/c1-20-17-22-6-9(7-23-17)14-5-12(18)11(8-21-14)16-24-13-3-2-10(19)4-15(13)25-16/h2-8H,19H2,1H3,(H,20,22,23).
What are the key properties of 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine?
2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine has a molecular weight of 352.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-6-[2-(methylamino)pyrimidin-5-yl]-3-pyridinyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 146253159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).