6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C25H20FN5S — CID 70977393

IUPAC6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccnc(F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H20FN5S/c1-15(17-4-3-5-18(10-17)19-8-9-27-24(26)12-19)29-25-13-22(30-16(2)31-25)20-6-7-21-23(11-20)32-14-28-21/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyARPCZRYPHCVLHF-HNNXBMFYSA-N
MW441.54 g/mol
LogP6.44
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70977393) has the molecular formula C25H20FN5S and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70977393
Molecular FormulaC25H20FN5S
Molecular Weight441.54 g/mol
Exact Mass441.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3ccnc(F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H20FN5S/c1-15(17-4-3-5-18(10-17)19-8-9-27-24(26)12-19)29-25-13-22(30-16(2)31-25)20-6-7-21-23(11-20)32-14-28-21/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1
InChIKeyARPCZRYPHCVLHF-HNNXBMFYSA-N
XLogP6.44
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70977393) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3ccnc(F)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is ARPCZRYPHCVLHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20FN5S/c1-15(17-4-3-5-18(10-17)19-8-9-27-24(26)12-19)29-25-13-22(30-16(2)31-25)20-6-7-21-23(11-20)32-14-28-21/h3-15H,1-2H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 441.54 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(2-fluoro-4-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70977393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).