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

C26H22FN5S — CID 123311744

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22FN5S/c1-15(18-5-4-6-19(11-18)21-8-10-25(27)29-16(21)2)30-26-13-23(31-17(3)32-26)20-7-9-22-24(12-20)33-14-28-22/h4-15H,1-3H3,(H,30,31,32)
InChIKeyVFPTUAMMZPHPRC-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.74
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123311744) has the molecular formula C26H22FN5S and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID123311744
Molecular FormulaC26H22FN5S
Molecular Weight455.56 g/mol
Exact Mass455.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H22FN5S/c1-15(18-5-4-6-19(11-18)21-8-10-25(27)29-16(21)2)30-26-13-23(31-17(3)32-26)20-7-9-22-24(12-20)33-14-28-22/h4-15H,1-3H3,(H,30,31,32)
InChIKeyVFPTUAMMZPHPRC-UHFFFAOYSA-N
XLogP6.74
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.74
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-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 123311744) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc(F)nc3C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is VFPTUAMMZPHPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5S/c1-15(18-5-4-6-19(11-18)21-8-10-25(27)29-16(21)2)30-26-13-23(31-17(3)32-26)20-7-9-22-24(12-20)33-14-28-22/h4-15H,1-3H3,(H,30,31,32).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 455.56 g/mol, XLogP of 6.74, 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-[1-[3-(6-fluoro-2-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123311744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).