4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

C20H16F2N6S — CID 154958242

IUPAC4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(C)cc(N)c2F)n1
InChIInChI=1S/C20H16F2N6S/c1-10-5-13(16(22)14(23)6-10)17-18(15-3-4-26-20(24-2)27-15)29-19(28-17)11-7-12(21)9-25-8-11/h3-9H,23H2,1-2H3,(H,24,26,27)
InChIKeyPJBUNLGQZQJEFM-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.54
Rot. Bonds4

About 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine

4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (PubChem CID 154958242) has the molecular formula C20H16F2N6S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
PubChem CID154958242
Molecular FormulaC20H16F2N6S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
SMILESCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(C)cc(N)c2F)n1
InChIInChI=1S/C20H16F2N6S/c1-10-5-13(16(22)14(23)6-10)17-18(15-3-4-26-20(24-2)27-15)29-19(28-17)11-7-12(21)9-25-8-11/h3-9H,23H2,1-2H3,(H,24,26,27)
InChIKeyPJBUNLGQZQJEFM-UHFFFAOYSA-N
XLogP4.54
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The IUPAC name of 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine (CID 154958242) is 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(C)cc(N)c2F)n1.
What is the InChIKey of 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
The InChIKey is PJBUNLGQZQJEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6S/c1-10-5-13(16(22)14(23)6-10)17-18(15-3-4-26-20(24-2)27-15)29-19(28-17)11-7-12(21)9-25-8-11/h3-9H,23H2,1-2H3,(H,24,26,27).
What are the key properties of 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine?
4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine has a molecular weight of 410.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-2-fluoro-5-methylphenyl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 154958242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).