3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile

C26H34N8O — CID 166773794

IUPAC3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile
SMILESCCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C4COC4)[nH]n3)cc3ncccc23)C1
InChIInChI=1S/C26H34N8O/c1-2-17-6-7-19(28-10-4-8-27)12-20(11-17)30-26-21-5-3-9-29-23(21)14-24(32-26)31-25-13-22(33-34-25)18-15-35-16-18/h3,5,9,13-14,17-20,28H,2,4,6-7,10-12,15-16H2,1H3,(H3,30,31,32,33,34)
InChIKeyVKMYOKCUHQCPAB-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.46
Rot. Bonds9

About 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile

3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile (PubChem CID 166773794) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile
PubChem CID166773794
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile
SMILESCCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C4COC4)[nH]n3)cc3ncccc23)C1
InChIInChI=1S/C26H34N8O/c1-2-17-6-7-19(28-10-4-8-27)12-20(11-17)30-26-21-5-3-9-29-23(21)14-24(32-26)31-25-13-22(33-34-25)18-15-35-16-18/h3,5,9,13-14,17-20,28H,2,4,6-7,10-12,15-16H2,1H3,(H3,30,31,32,33,34)
InChIKeyVKMYOKCUHQCPAB-UHFFFAOYSA-N
XLogP4.46
TPSA123.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile with MolForge

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Related Compounds

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
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-[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-[[5-ethyl-3-[[4-(1-methylimidazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cycloheptyl]amino]propanenitrile
CID 146646837
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-[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-[[(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
N-methyl-2-[[5-methyl-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]acetamide
CID 139375363
5-N-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine;methane
CID 165092955
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
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-[[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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile?
The IUPAC name of 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile (CID 166773794) is 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile.
What is the SMILES notation for 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile?
The canonical SMILES for 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile is CCC1CCC(NCCC#N)CC(Nc2nc(Nc3cc(C4COC4)[nH]n3)cc3ncccc23)C1.
What is the InChIKey of 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile?
The InChIKey is VKMYOKCUHQCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-2-17-6-7-19(28-10-4-8-27)12-20(11-17)30-26-21-5-3-9-29-23(21)14-24(32-26)31-25-13-22(33-34-25)18-15-35-16-18/h3,5,9,13-14,17-20,28H,2,4,6-7,10-12,15-16H2,1H3,(H3,30,31,32,33,34).
What are the key properties of 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile?
3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile has a molecular weight of 474.61 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-3-[[7-[[5-(oxetan-3-yl)-1H-pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]cycloheptyl]amino]propanenitrile is sourced from PubChem (CID 166773794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).