3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine

C18H16BrFN6O2S — CID 144972583

IUPAC3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
SMILESCC1C(N)=NC(c2cc(Nc3nccc4cc(Br)cnc34)ncc2F)CS1(=O)=O
InChIInChI=1S/C18H16BrFN6O2S/c1-9-17(21)25-14(8-29(9,27)28)12-5-15(23-7-13(12)20)26-18-16-10(2-3-22-18)4-11(19)6-24-16/h2-7,9,14H,8H2,1H3,(H2,21,25)(H,22,23,26)
InChIKeyWJEYTTAEVWJYTM-UHFFFAOYSA-N
MW479.34 g/mol
LogP2.89
Rot. Bonds3

About 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine

3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine (PubChem CID 144972583) has the molecular formula C18H16BrFN6O2S and a molecular weight of 479.34 g/mol. Its IUPAC name is 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
PubChem CID144972583
Molecular FormulaC18H16BrFN6O2S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
SMILESCC1C(N)=NC(c2cc(Nc3nccc4cc(Br)cnc34)ncc2F)CS1(=O)=O
InChIInChI=1S/C18H16BrFN6O2S/c1-9-17(21)25-14(8-29(9,27)28)12-5-15(23-7-13(12)20)26-18-16-10(2-3-22-18)4-11(19)6-24-16/h2-7,9,14H,8H2,1H3,(H2,21,25)(H,22,23,26)
InChIKeyWJEYTTAEVWJYTM-UHFFFAOYSA-N
XLogP2.89
TPSA123.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine (CID 144972583) is 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine is CC1C(N)=NC(c2cc(Nc3nccc4cc(Br)cnc34)ncc2F)CS1(=O)=O.
What is the InChIKey of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine?
The InChIKey is WJEYTTAEVWJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O2S/c1-9-17(21)25-14(8-29(9,27)28)12-5-15(23-7-13(12)20)26-18-16-10(2-3-22-18)4-11(19)6-24-16/h2-7,9,14H,8H2,1H3,(H2,21,25)(H,22,23,26).
What are the key properties of 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine?
3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine has a molecular weight of 479.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromo-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 144972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).