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

C22H25N7OS — CID 146645179

IUPAC3-[(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
SMILESN#CCCN1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3ncc(CO)s3)cc3ncccc13)C2
InChIInChI=1S/C22H25N7OS/c23-6-2-8-29-15-4-5-16(29)10-14(9-15)26-21-18-3-1-7-24-19(18)11-20(27-21)28-22-25-12-17(13-30)31-22/h1,3,7,11-12,14-16,30H,2,4-5,8-10,13H2,(H2,25,26,27,28)/t14?,15-,16+
InChIKeyPVWJTGCTZOMWQA-MQVJKMGUSA-N
MW435.56 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 146645179) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID146645179
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name3-[(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
SMILESN#CCCN1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3ncc(CO)s3)cc3ncccc13)C2
InChIInChI=1S/C22H25N7OS/c23-6-2-8-29-15-4-5-16(29)10-14(9-15)26-21-18-3-1-7-24-19(18)11-20(27-21)28-22-25-12-17(13-30)31-22/h1,3,7,11-12,14-16,30H,2,4-5,8-10,13H2,(H2,25,26,27,28)/t14?,15-,16+
InChIKeyPVWJTGCTZOMWQA-MQVJKMGUSA-N
XLogP3.64
TPSA109.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-[[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
3-[(1R,5S)-3-[[7-(1H-indazol-3-ylamino)-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644770
3-[(1R,5S)-3-[[7-[(5-ethyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645173
[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
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
3-[(1R,5S)-3-[[7-[(5-methyl-1-propan-2-ylpyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 171457733
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCN1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3ncc(CO)s3)cc3ncccc13)C2.
What is the InChIKey of 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?
The InChIKey is PVWJTGCTZOMWQA-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H25N7OS/c23-6-2-8-29-15-4-5-16(29)10-14(9-15)26-21-18-3-1-7-24-19(18)11-20(27-21)28-22-25-12-17(13-30)31-22/h1,3,7,11-12,14-16,30H,2,4-5,8-10,13H2,(H2,25,26,27,28)/t14?,15-,16+.
What are the key properties of 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?
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 has a molecular weight of 435.56 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146645179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).