3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C23H28N8O — CID 156601020

IUPAC3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3nc(CO)ccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H28N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,32H,2,4-5,8,10-11,13H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+
InChIKeyPGIGBGLODDEBOG-AYHJJNSGSA-N
MW432.53 g/mol
LogP3.22
Rot. Bonds7

About 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 156601020) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID156601020
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESCc1cc(Nc2cc3nc(CO)ccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1
InChIInChI=1S/C23H28N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,32H,2,4-5,8,10-11,13H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+
InChIKeyPGIGBGLODDEBOG-AYHJJNSGSA-N
XLogP3.22
TPSA125.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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

[5-[[(1R,5S)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol
CID 156601022
US10072026, Example 12
CID 136214513
US10072026, Example 5-12
CID 136214662
US10947254, Example 5-14
CID 156601021
[1-[3-fluoro-4-[[2-[(1-methylpiperidin-4-yl)-(1H-pyrazol-4-ylmethyl)amino]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazol-3-yl]methanol
CID 156212744
[1-[3-fluoro-4-[[2-[piperidin-4-yl(1H-pyrazol-4-ylmethyl)amino]-1,6-naphthyridin-7-yl]amino]phenyl]pyrazol-3-yl]methanol
CID 156213001
2-[5-[[(1R,5S)-8-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]ethanol
CID 177668061
[3-[(2-piperidin-1-ylquinazolin-4-yl)amino]-1H-pyrazol-5-yl]methanol
CID 21939195
(2R)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-2-phenylethanol
CID 68900090
(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 124090609
[5-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-2-yl]methanol
CID 124090694
ethanol;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]propanenitrile
CID 124090710

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 156601020) is 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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-[[2-(hydroxymethyl)-7-[(5-methyl-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-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is Cc1cc(Nc2cc3nc(CO)ccc3c(NC3C[C@H]4CC[C@@H](C3)N4CCC#N)n2)n[nH]1.
What is the InChIKey of 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is PGIGBGLODDEBOG-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H28N8O/c1-14-9-22(30-29-14)27-21-12-20-19(6-3-15(13-32)25-20)23(28-21)26-16-10-17-4-5-18(11-16)31(17)8-2-7-24/h3,6,9,12,16-18,32H,2,4-5,8,10-11,13H2,1H3,(H3,26,27,28,29,30)/t16?,17-,18+.
What are the key properties of 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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 432.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-[[2-(hydroxymethyl)-7-[(5-methyl-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 156601020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).