(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine

C22H22ClF2N5OS — CID 130435030

IUPAC(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C22H22ClF2N5OS/c1-21(11-31-3)10-22(2,30-20(26)32-21)15-7-14(8-16(24)17(15)25)29-19-18-12(4-5-27-19)6-13(23)9-28-18/h4-9H,10-11H2,1-3H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyLYMPOARZWWSCIF-YADHBBJMSA-N
MW477.97 g/mol
LogP5.38
Rot. Bonds5

About (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine

(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine (PubChem CID 130435030) has the molecular formula C22H22ClF2N5OS and a molecular weight of 477.97 g/mol. Its IUPAC name is (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
PubChem CID130435030
Molecular FormulaC22H22ClF2N5OS
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Name(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
SMILESCOC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C22H22ClF2N5OS/c1-21(11-31-3)10-22(2,30-20(26)32-21)15-7-14(8-16(24)17(15)25)29-19-18-12(4-5-27-19)6-13(23)9-28-18/h4-9H,10-11H2,1-3H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyLYMPOARZWWSCIF-YADHBBJMSA-N
XLogP5.38
TPSA85.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine with MolForge

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Related Compounds

(4S,6R)-4-[5-[(7-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 126488058
(4S,6R)-4-[2,3-difluoro-5-[[3-(2,2,3,3-tetrafluoropropoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine
CID 130435330
8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 130435134
(4S,6R)-2-amino-4-[5-[[3-[(2S)-but-3-yn-2-yl]oxy-1,7-naphthyridin-8-yl]amino]-2,3-difluorophenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carbonitrile
CID 130434939
(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
(1S,5S,6S)-5-[2,3-difluoro-5-[[3-(1,3-thiazol-2-ylmethoxy)-1,7-naphthyridin-8-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 118865893
N-[3-[(3S,4R)-6-amino-4-(fluoromethyl)-2,3-dimethyl-2,3-dihydropyran-4-yl]-4,5-difluorophenyl]-3-chloro-1,7-naphthyridin-8-amine
CID 118242006
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-5-pent-3-ynoxypyrazine-2-carboxamide
CID 126488665
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
(1S,5R)-5-[2,3-difluoro-5-[[2-(1,3-oxazol-2-ylmethoxy)pyrido[3,4-b]pyrazin-5-yl]amino]phenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hepta-3,6-dien-3-amine
CID 126488448
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluorophenyl]-3-methyl-5-prop-2-ynoxypyridine-2-carboxamide
CID 126488613
N-[3-[(4S,6R)-2-amino-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126488561

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The IUPAC name of (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine (CID 130435030) is (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine.
What is the SMILES notation for (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The canonical SMILES for (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine is COC[C@@]1(C)C[C@@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)cc(F)c2F)N=C(N)S1.
What is the InChIKey of (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
The InChIKey is LYMPOARZWWSCIF-YADHBBJMSA-N. The full InChI is InChI=1S/C22H22ClF2N5OS/c1-21(11-31-3)10-22(2,30-20(26)32-21)15-7-14(8-16(24)17(15)25)29-19-18-12(4-5-27-19)6-13(23)9-28-18/h4-9H,10-11H2,1-3H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1.
What are the key properties of (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine?
(4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine has a molecular weight of 477.97 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2,3-difluorophenyl]-6-(methoxymethyl)-4,6-dimethyl-5H-1,3-thiazin-2-amine is sourced from PubChem (CID 130435030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).