(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C23H25FN6O3S — CID 118568284

IUPAC(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ccnc2n1
InChIInChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1
InChIKeyTXEKGEDTONZIHF-GOTSBHOMSA-N
MW484.56 g/mol
LogP3.09
Rot. Bonds5

About (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568284) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568284
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC Name(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ccnc2n1
InChIInChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1
InChIKeyTXEKGEDTONZIHF-GOTSBHOMSA-N
XLogP3.09
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

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
US9732088, Example 1
CID 118568246
US9732088, Example 18
CID 118568260
US9732088, Example 13
CID 118568264
US9732088, Example 15
CID 118568265
(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 134822683
N-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-phenyl]-2-morpholino-ethanesulfonamide
CID 72703727
(3R,6R)-6-fluoro-3-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73669146
(3R)-3-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670317
(3R)-3-[2-fluoro-5-[[2-(trifluoromethyl)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670321
(6R)-6-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-methyl-4,4-dioxo-4lambda6-thia-7-azaspiro[2.5]oct-7-en-8-amine
CID 73670488
(3R,6R)-6-fluoro-3-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 73670653

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568284) is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](C)(C5CC5)C(N)=N4)c3)ccnc2n1.
What is the InChIKey of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is TXEKGEDTONZIHF-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-22(12-34(31,32)23(2,13-4-5-13)21(25)30-22)15-10-14(6-7-16(15)24)28-17-8-9-26-20-19(17)27-11-18(29-20)33-3/h6-11,13H,4-5,12H2,1-3H3,(H2,25,30)(H,26,28,29)/t22-,23-/m0/s1.
What are the key properties of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 484.56 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,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxypyrido[2,3-b]pyrazin-8-yl)amino]phenyl]-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).