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

C19H18BrFN6O2S — CID 122435133

IUPAC(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18BrFN6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1
InChIKeySOEUZVDUBKCDGB-IBGZPJMESA-N
MW493.36 g/mol
LogP3.08
Rot. Bonds3

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

(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 122435133) has the molecular formula C19H18BrFN6O2S and a molecular weight of 493.36 g/mol. Its IUPAC name is (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID122435133
Molecular FormulaC19H18BrFN6O2S
Molecular Weight493.36 g/mol
Exact Mass492.04
IUPAC Name(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H18BrFN6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1
InChIKeySOEUZVDUBKCDGB-IBGZPJMESA-N
XLogP3.08
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}ethene-1-sulfonamide
CID 5329093
US10329291, Example 23
CID 129201965
N,N-diethyl-5-(quinolin-3-ylamino)-3,4-dihydro-1H-2,6-naphthyridine-2-sulfonamide
CID 42643598
(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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 122435133) is (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Br)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is SOEUZVDUBKCDGB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18BrFN6O2S/c1-19(10-30(28,29)27(2)18(22)26-19)14-8-13(3-4-15(14)21)25-17-16-11(5-6-23-17)7-12(20)9-24-16/h3-9H,10H2,1-2H3,(H2,22,26)(H,23,25)/t19-/m0/s1.
What are the key properties of (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 493.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 122435133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).