(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H26FN7O3S — CID 118568291

IUPAC(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)nccc2n1
InChIInChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1
InChIKeyBJPKAAAEFSVBLQ-DQEYMECFSA-N
MW523.59 g/mol
LogP2.87
Rot. Bonds6

About (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568291) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568291
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC Name(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)nccc2n1
InChIInChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1
InChIKeyBJPKAAAEFSVBLQ-DQEYMECFSA-N
XLogP2.87
TPSA145.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-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-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568291) is (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)nccc2n1.
What is the InChIKey of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is BJPKAAAEFSVBLQ-DQEYMECFSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-4-5-10-36-19-13-29-20-18(32-19)8-9-28-22(20)31-16-11-17(21(26)30-12-16)24(2)14-37(34,35)25(3,15-6-7-15)23(27)33-24/h8-9,11-13,15H,6-7,10,14H2,1-3H3,(H2,27,33)(H,28,31)/t24-,25-/m0/s1.
What are the key properties of (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 523.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).