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

C23H28N8 — CID 146645173

IUPAC3-[(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
SMILESCCc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H28N8/c1-2-15-13-22(30-29-15)27-21-14-20-19(5-3-9-25-20)23(28-21)26-16-11-17-6-7-18(12-16)31(17)10-4-8-24/h3,5,9,13-14,16-18H,2,4,6-7,10-12H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+
InChIKeyRSWLVXOSXIUQBN-AYHJJNSGSA-N
MW416.53 g/mol
LogP3.98
Rot. Bonds7

About 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

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 (PubChem CID 146645173) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID146645173
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name3-[(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
SMILESCCc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H28N8/c1-2-15-13-22(30-29-15)27-21-14-20-19(5-3-9-25-20)23(28-21)26-16-11-17-6-7-18(12-16)31(17)10-4-8-24/h3,5,9,13-14,16-18H,2,4,6-7,10-12H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+
InChIKeyRSWLVXOSXIUQBN-AYHJJNSGSA-N
XLogP3.98
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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-[(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-[(5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 167341953
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-[[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-[(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
7-N-(5-methyl-1H-pyrazol-3-yl)-5-N-[(5S)-8-(piperidin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
CID 167341844
3-[(1R,5S)-3-[hydroxy-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645076

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Nc2cc3ncccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is RSWLVXOSXIUQBN-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H28N8/c1-2-15-13-22(30-29-15)27-21-14-20-19(5-3-9-25-20)23(28-21)26-16-11-17-6-7-18(12-16)31(17)10-4-8-24/h3,5,9,13-14,16-18H,2,4,6-7,10-12H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+.
What are the key properties of 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?
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 has a molecular weight of 416.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146645173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).