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

C26H27FN6O3S — CID 118568350

IUPAC(3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c(F)cn3)nccc2c1
InChIInChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
InChIKeyOLBKIKACONSTEG-UIOOFZCWSA-N
MW522.61 g/mol
LogP3.48
Rot. Bonds6

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

(3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568350) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568350
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name(3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c(F)cn3)nccc2c1
InChIInChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1
InChIKeyOLBKIKACONSTEG-UIOOFZCWSA-N
XLogP3.48
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-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,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568350) is (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c(F)cn3)nccc2c1.
What is the InChIKey of (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OLBKIKACONSTEG-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-4-5-10-36-18-11-16-8-9-29-23(22(16)31-13-18)32-21-12-19(20(27)14-30-21)25(2)15-37(34,35)26(3,17-6-7-17)24(28)33-25/h8-9,11-14,17H,6-7,10,15H2,1-3H3,(H2,28,33)(H,29,30,32)/t25-,26-/m0/s1.
What are the key properties of (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 522.61 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).