2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C34H35FN10O3 — CID 138525400

IUPAC2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2cnccc2N)C[C@H]1F
InChIInChI=1S/C34H35FN10O3/c35-28-18-45(33(46)27-17-38-9-7-29(27)37)10-8-31(28)48-30-6-1-22(15-23(30)16-36)32-39-21-40-34(42-32)41-24-2-4-25(5-3-24)43-11-13-44(14-12-43)26-19-47-20-26/h1-7,9,15,17,21,26,28,31H,8,10-14,18-20H2,(H2,37,38)(H,39,40,41,42)/t28-,31+/m1/s1
InChIKeyHZJJGPYXISJBQF-MVSFAKPFSA-N
MW650.72 g/mol
LogP3.28
Rot. Bonds8

About 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 138525400) has the molecular formula C34H35FN10O3 and a molecular weight of 650.72 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID138525400
Molecular FormulaC34H35FN10O3
Molecular Weight650.72 g/mol
Exact Mass650.29
IUPAC Name2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2cnccc2N)C[C@H]1F
InChIInChI=1S/C34H35FN10O3/c35-28-18-45(33(46)27-17-38-9-7-29(27)37)10-8-31(28)48-30-6-1-22(15-23(30)16-36)32-39-21-40-34(42-32)41-24-2-4-25(5-3-24)43-11-13-44(14-12-43)26-19-47-20-26/h1-7,9,15,17,21,26,28,31H,8,10-14,18-20H2,(H2,37,38)(H,39,40,41,42)/t28-,31+/m1/s1
InChIKeyHZJJGPYXISJBQF-MVSFAKPFSA-N
XLogP3.28
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 138525400) is 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2cnccc2N)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is HZJJGPYXISJBQF-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H35FN10O3/c35-28-18-45(33(46)27-17-38-9-7-29(27)37)10-8-31(28)48-30-6-1-22(15-23(30)16-36)32-39-21-40-34(42-32)41-24-2-4-25(5-3-24)43-11-13-44(14-12-43)26-19-47-20-26/h1-7,9,15,17,21,26,28,31H,8,10-14,18-20H2,(H2,37,38)(H,39,40,41,42)/t28-,31+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 650.72 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-aminopyridine-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 138525400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).