(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

C21H20BrClFN5O2S — CID 86715928

IUPAC(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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Nc3ncc(Br)c4cc(Cl)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H20BrClFN5O2S/c1-20(2)19(25)29-21(3,10-32(20,30)31)14-7-12(4-5-16(14)24)28-18-17-13(15(22)9-27-18)6-11(23)8-26-17/h4-9H,10H2,1-3H3,(H2,25,29)(H,27,28)/t21-/m0/s1
InChIKeyGQRMAQJIJHVHCU-NRFANRHFSA-N
MW540.85 g/mol
LogP4.71
Rot. Bonds3

About (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

(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 (PubChem CID 86715928) has the molecular formula C21H20BrClFN5O2S and a molecular weight of 540.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86715928
Molecular FormulaC21H20BrClFN5O2S
Molecular Weight540.85 g/mol
Exact Mass539.02
IUPAC Name(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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Nc3ncc(Br)c4cc(Cl)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C21H20BrClFN5O2S/c1-20(2)19(25)29-21(3,10-32(20,30)31)14-7-12(4-5-16(14)24)28-18-17-13(15(22)9-27-18)6-11(23)8-26-17/h4-9H,10H2,1-3H3,(H2,25,29)(H,27,28)/t21-/m0/s1
InChIKeyGQRMAQJIJHVHCU-NRFANRHFSA-N
XLogP4.71
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(N)=N[C@](C)(c2cc(Nc3ncc(Br)c4cc(Cl)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is GQRMAQJIJHVHCU-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20BrClFN5O2S/c1-20(2)19(25)29-21(3,10-32(20,30)31)14-7-12(4-5-16(14)24)28-18-17-13(15(22)9-27-18)6-11(23)8-26-17/h4-9H,10H2,1-3H3,(H2,25,29)(H,27,28)/t21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.85 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86715928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).