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

C22H20F2N6OS — CID 130435134

IUPAC8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@]1(CO)C[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C22H20F2N6OS/c1-21(11-31)10-22(2,30-20(26)32-21)15-6-14(7-16(23)17(15)24)29-19-18-13(3-4-27-19)5-12(8-25)9-28-18/h3-7,9,31H,10-11H2,1-2H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyWBBNTUBWLCUFSW-YADHBBJMSA-N
MW454.51 g/mol
LogP3.94
Rot. Bonds4

About 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

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 (PubChem CID 130435134) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
PubChem CID130435134
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name8-[3-[(4S,6R)-2-amino-6-(hydroxymethyl)-4,6-dimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@]1(CO)C[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)N=C(N)S1
InChIInChI=1S/C22H20F2N6OS/c1-21(11-31)10-22(2,30-20(26)32-21)15-6-14(7-16(23)17(15)24)29-19-18-13(3-4-27-19)5-12(8-25)9-28-18/h3-7,9,31H,10-11H2,1-2H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1
InChIKeyWBBNTUBWLCUFSW-YADHBBJMSA-N
XLogP3.94
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
(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-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 123712238
(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
(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
8-[[5-[(4S,5S,6S)-2-amino-6-(difluoromethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-6-fluoro-3-pyridinyl]amino]-1,7-naphthyridine-3-carbonitrile
CID 126488451
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
(4S,6R)-2-amino-4-[2,3-difluoro-5-[[7-(1,3-oxazol-2-ylmethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-N,N,4,6-tetramethyl-5H-1,3-thiazine-6-carboxamide
CID 126487659
(4S,6R)-2-amino-4-[2,3-difluoro-5-[(7-prop-2-ynoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4,6-dimethyl-5H-1,3-thiazine-6-carboxamide
CID 126488504
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(CO)C[C@@](C)(c2cc(Nc3nccc4cc(C#N)cnc34)cc(F)c2F)N=C(N)S1.
What is the InChIKey of 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?
The InChIKey is WBBNTUBWLCUFSW-YADHBBJMSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-21(11-31)10-22(2,30-20(26)32-21)15-6-14(7-16(23)17(15)24)29-19-18-13(3-4-27-19)5-12(8-25)9-28-18/h3-7,9,31H,10-11H2,1-2H3,(H2,26,30)(H,27,29)/t21-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 454.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).