(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C23H23BrFN5O2S — CID 118568258

IUPAC(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKeyGWQUCPLODYOHAI-GOTSBHOMSA-N
MW532.44 g/mol
LogP4.44
Rot. Bonds4

About (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568258) has the molecular formula C23H23BrFN5O2S and a molecular weight of 532.44 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568258
Molecular FormulaC23H23BrFN5O2S
Molecular Weight532.44 g/mol
Exact Mass531.07
IUPAC Name(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKeyGWQUCPLODYOHAI-GOTSBHOMSA-N
XLogP4.44
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

US10329291, Example 23
CID 129201965
(3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670147
8-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 73670320
(3R)-3-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670490
(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715889
(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715900
(3R)-3-[5-[(5-bromo-3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715928
(3R)-3-[5-[(3,5-dichloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715936
8-[3-[(3R,6R)-5-amino-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-5-fluoro-1,7-naphthyridine-3-carbonitrile
CID 117870365
(3R,6R)-3-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 117870507
US9732088, Example 3
CID 118568244
US9732088, Example 1
CID 118568246

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568258) is (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@@]1(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is GWQUCPLODYOHAI-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H23BrFN5O2S/c1-22(12-33(31,32)23(2,14-3-4-14)21(26)30-22)17-10-16(5-6-18(17)25)29-20-19-13(7-8-27-20)9-15(24)11-28-19/h5-11,14H,3-4,12H2,1-2H3,(H2,26,30)(H,27,29)/t22-,23-/m0/s1.
What are the key properties of (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 532.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).