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

C23H22F2N6OS — CID 118884794

IUPAC8-[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
SMILESC[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(Nc2nccc3cc(C#N)cnc23)cc(F)c1F
InChIInChI=1S/C23H22F2N6OS/c1-12-22(2,11-32)33-21(27)31-23(12,3)16-7-15(8-17(24)18(16)25)30-20-19-14(4-5-28-20)6-13(9-26)10-29-19/h4-8,10,12,32H,11H2,1-3H3,(H2,27,31)(H,28,30)/t12-,22-,23+/m1/s1
InChIKeyALBBNUZLAOVQGL-SPXSEQDZSA-N
MW468.53 g/mol
LogP4.19
Rot. Bonds4

About 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

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 (PubChem CID 118884794) has the molecular formula C23H22F2N6OS and a molecular weight of 468.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID118884794
Molecular FormulaC23H22F2N6OS
Molecular Weight468.53 g/mol
Exact Mass468.15
IUPAC Name8-[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
SMILESC[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(Nc2nccc3cc(C#N)cnc23)cc(F)c1F
InChIInChI=1S/C23H22F2N6OS/c1-12-22(2,11-32)33-21(27)31-23(12,3)16-7-15(8-17(24)18(16)25)30-20-19-14(4-5-28-20)6-13(9-26)10-29-19/h4-8,10,12,32H,11H2,1-3H3,(H2,27,31)(H,28,30)/t12-,22-,23+/m1/s1
InChIKeyALBBNUZLAOVQGL-SPXSEQDZSA-N
XLogP4.19
TPSA120.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1[C@@](C)(CO)SC(N)=N[C@]1(C)c1cc(Nc2nccc3cc(C#N)cnc23)cc(F)c1F.
What is the InChIKey of 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?
The InChIKey is ALBBNUZLAOVQGL-SPXSEQDZSA-N. The full InChI is InChI=1S/C23H22F2N6OS/c1-12-22(2,11-32)33-21(27)31-23(12,3)16-7-15(8-17(24)18(16)25)30-20-19-14(4-5-28-20)6-13(9-26)10-29-19/h4-8,10,12,32H,11H2,1-3H3,(H2,27,31)(H,28,30)/t12-,22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118884794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).