1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile

C24H26N8O3S2 — CID 146645214

IUPAC1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(S(=O)(=O)C23C[C@H]4CC(Nc5nc(Nc6ncc(CO)s6)cc6ncccc56)C[C@@H](C2)N43)C1
InChIInChI=1S/C24H26N8O3S2/c25-9-14-11-31(12-14)37(34,35)24-7-16-4-15(5-17(8-24)32(16)24)28-22-19-2-1-3-26-20(19)6-21(29-22)30-23-27-10-18(13-33)36-23/h1-3,6,10,14-17,33H,4-5,7-8,11-13H2,(H2,27,28,29,30)/t15?,16-,17+,24?
InChIKeyXPYSGPNAVGASEE-FMMHEQFYSA-N
MW538.66 g/mol
LogP2.22
Rot. Bonds7

About 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile

1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 146645214) has the molecular formula C24H26N8O3S2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile
PubChem CID146645214
Molecular FormulaC24H26N8O3S2
Molecular Weight538.66 g/mol
Exact Mass538.16
IUPAC Name1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile
SMILESN#CC1CN(S(=O)(=O)C23C[C@H]4CC(Nc5nc(Nc6ncc(CO)s6)cc6ncccc56)C[C@@H](C2)N43)C1
InChIInChI=1S/C24H26N8O3S2/c25-9-14-11-31(12-14)37(34,35)24-7-16-4-15(5-17(8-24)32(16)24)28-22-19-2-1-3-26-20(19)6-21(29-22)30-23-27-10-18(13-33)36-23/h1-3,6,10,14-17,33H,4-5,7-8,11-13H2,(H2,27,28,29,30)/t15?,16-,17+,24?
InChIKeyXPYSGPNAVGASEE-FMMHEQFYSA-N
XLogP2.22
TPSA147.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

[2-[[5-[[3-(2-fluoroethyl)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]amino]-1,6-naphthyridin-7-yl]amino]-1,3-thiazol-5-yl]methanol
CID 146644965
3-[(1R,5S)-3-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645179
1-[3-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-piperidin-1-ylethanone
CID 166770011
1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 140802135
3-[(1R,5S)-3-[[7-[(5-methyl-1,3-thiazol-2-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645176
3-[3-[[7-[[5-(1-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166770016
3-[[(5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methyl]cyclobutane-1-carbonitrile
CID 167341783
3-[3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]azetidin-1-yl]propanenitrile
CID 146645218
3-[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645291
3-[2,6-diethyl-4-[[7-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645966
3-[3-[[7-[(2-methyl-1H-imidazol-5-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 166769974
1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 166770148

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile (CID 146645214) is 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile is N#CC1CN(S(=O)(=O)C23C[C@H]4CC(Nc5nc(Nc6ncc(CO)s6)cc6ncccc56)C[C@@H](C2)N43)C1.
What is the InChIKey of 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile?
The InChIKey is XPYSGPNAVGASEE-FMMHEQFYSA-N. The full InChI is InChI=1S/C24H26N8O3S2/c25-9-14-11-31(12-14)37(34,35)24-7-16-4-15(5-17(8-24)32(16)24)28-22-19-2-1-3-26-20(19)6-21(29-22)30-23-27-10-18(13-33)36-23/h1-3,6,10,14-17,33H,4-5,7-8,11-13H2,(H2,27,28,29,30)/t15?,16-,17+,24?.
What are the key properties of 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile?
1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 538.66 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146645214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).