(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

C23H27FN6O2S — CID 130404510

IUPAC(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@]1(=O)C[C@@](C)(c2cc(Nc3nccc4cc(OC)cnc34)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H27FN6O2S/c1-22(2)21(25)30-23(3,13-33(22,31)26-4)17-11-15(6-7-18(17)24)29-20-19-14(8-9-27-20)10-16(32-5)12-28-19/h6-12H,13H2,1-5H3,(H2,25,30)(H,27,29)/t23-,33-/m0/s1
InChIKeyGQZUQSCKXXTDPB-WYOOIXGGSA-N
MW470.57 g/mol
LogP3.98
Rot. Bonds4

About (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine

(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (PubChem CID 130404510) has the molecular formula C23H27FN6O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
PubChem CID130404510
Molecular FormulaC23H27FN6O2S
Molecular Weight470.57 g/mol
Exact Mass470.19
IUPAC Name(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
SMILESCN=[S@]1(=O)C[C@@](C)(c2cc(Nc3nccc4cc(OC)cnc34)ccc2F)N=C(N)C1(C)C
InChIInChI=1S/C23H27FN6O2S/c1-22(2)21(25)30-23(3,13-33(22,31)26-4)17-11-15(6-7-18(17)24)29-20-19-14(8-9-27-20)10-16(32-5)12-28-19/h6-12H,13H2,1-5H3,(H2,25,30)(H,27,29)/t23-,33-/m0/s1
InChIKeyGQZUQSCKXXTDPB-WYOOIXGGSA-N
XLogP3.98
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130421346
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568286
(1S,5S,6S)-5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90391030
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118568246
3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]-3-pyridinyl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 144972609
5-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-5-methyl-2-oxa-4-azabicyclo[4.2.0]oct-3-en-7-yn-3-amine
CID 123927790
(3R)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972593
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 129050391
cyclopropane;ethane;3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-5-amine
CID 144972562
(4S)-3'-chloro-1'-fluoro-7-N'-(3-methoxy-1,7-naphthyridin-8-yl)spiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-2,7'-diamine
CID 118468825
(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715930

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine (CID 130404510) is (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is CN=[S@]1(=O)C[C@@](C)(c2cc(Nc3nccc4cc(OC)cnc34)ccc2F)N=C(N)C1(C)C.
What is the InChIKey of (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
The InChIKey is GQZUQSCKXXTDPB-WYOOIXGGSA-N. The full InChI is InChI=1S/C23H27FN6O2S/c1-22(2)21(25)30-23(3,13-33(22,31)26-4)17-11-15(6-7-18(17)24)29-20-19-14(8-9-27-20)10-16(32-5)12-28-19/h6-12H,13H2,1-5H3,(H2,25,30)(H,27,29)/t23-,33-/m0/s1.
What are the key properties of (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine?
(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine has a molecular weight of 470.57 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 130404510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).