(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

C24H25FN6O3S — CID 144972593

IUPAC(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
SMILESCC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c(F)cn3)nccc2c1
InChIInChI=1S/C24H25FN6O3S/c1-5-6-9-34-16-10-15-7-8-27-21(20(15)29-12-16)30-19-11-17(18(25)13-28-19)24(4)14-35(32,33)23(2,3)22(26)31-24/h7-8,10-13H,9,14H2,1-4H3,(H2,26,31)(H,27,28,30)/t24-/m0/s1
InChIKeyHTNAUXXEFHYOAN-DEOSSOPVSA-N
MW496.57 g/mol
LogP3.09
Rot. Bonds5

About (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

(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 (PubChem CID 144972593) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144972593
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name(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
SMILESCC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c(F)cn3)nccc2c1
InChIInChI=1S/C24H25FN6O3S/c1-5-6-9-34-16-10-15-7-8-27-21(20(15)29-12-16)30-19-11-17(18(25)13-28-19)24(4)14-35(32,33)23(2,3)22(26)31-24/h7-8,10-13H,9,14H2,1-4H3,(H2,26,31)(H,27,28,30)/t24-/m0/s1
InChIKeyHTNAUXXEFHYOAN-DEOSSOPVSA-N
XLogP3.09
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-ethenyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972687
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
(1S,5S)-5-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 130435261
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568264
(3R,6R)-5-amino-3-[5-fluoro-2-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]-4-pyridinyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-6-ol
CID 144972563
(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-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
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
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#CCOc1cnc2c(Nc3cc([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)c(F)cn3)nccc2c1.
What is the InChIKey of (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?
The InChIKey is HTNAUXXEFHYOAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-5-6-9-34-16-10-15-7-8-27-21(20(15)29-12-16)30-19-11-17(18(25)13-28-19)24(4)14-35(32,33)23(2,3)22(26)31-24/h7-8,10-13H,9,14H2,1-4H3,(H2,26,31)(H,27,28,30)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 496.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144972593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).