(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H21FN6O3S — CID 122435134

IUPAC(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)nccc2c1
InChIInChI=1S/C20H21FN6O3S/c1-20(11-31(28,29)27(2)19(22)26-20)15-9-13(4-5-16(15)21)25-18-17-12(6-7-23-18)8-14(30-3)10-24-17/h4-10H,11H2,1-3H3,(H2,22,26)(H,23,25)/t20-/m0/s1
InChIKeyQBRFLMCPVOBSGI-FQEVSTJZSA-N
MW444.49 g/mol
LogP2.33
Rot. Bonds4

About (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 122435134) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID122435134
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)nccc2c1
InChIInChI=1S/C20H21FN6O3S/c1-20(11-31(28,29)27(2)19(22)26-20)15-9-13(4-5-16(15)21)25-18-17-12(6-7-23-18)8-14(30-3)10-24-17/h4-10H,11H2,1-3H3,(H2,22,26)(H,23,25)/t20-/m0/s1
InChIKeyQBRFLMCPVOBSGI-FQEVSTJZSA-N
XLogP2.33
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 122435134) is (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)nccc2c1.
What is the InChIKey of (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is QBRFLMCPVOBSGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-20(11-31(28,29)27(2)19(22)26-20)15-9-13(4-5-16(15)21)25-18-17-12(6-7-23-18)8-14(30-3)10-24-17/h4-10H,11H2,1-3H3,(H2,22,26)(H,23,25)/t20-/m0/s1.
What are the key properties of (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 444.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 122435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).