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

C33H34FN11O3 — CID 118979898

IUPAC2-[(3R,4S)-1-(5-aminopyrazine-2-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)c2cnc(N)cn2)C[C@H]1F
InChIInChI=1S/C33H34FN11O3/c34-26-17-45(32(46)27-15-38-30(36)16-37-27)8-7-29(26)48-28-6-1-21(13-22(28)14-35)31-39-20-40-33(42-31)41-23-2-4-24(5-3-23)43-9-11-44(12-10-43)25-18-47-19-25/h1-6,13,15-16,20,25-26,29H,7-12,17-19H2,(H2,36,38)(H,39,40,41,42)/t26-,29+/m1/s1
InChIKeyKFKIDVPSDPEGRF-UHSQPCAPSA-N
MW651.71 g/mol
LogP2.68
Rot. Bonds8

About 2-[(3R,4S)-1-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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 118979898) has the molecular formula C33H34FN11O3 and a molecular weight of 651.71 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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 CID118979898
Molecular FormulaC33H34FN11O3
Molecular Weight651.71 g/mol
Exact Mass651.28
IUPAC Name2-[(3R,4S)-1-(5-aminopyrazine-2-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)c2cnc(N)cn2)C[C@H]1F
InChIInChI=1S/C33H34FN11O3/c34-26-17-45(32(46)27-15-38-30(36)16-37-27)8-7-29(26)48-28-6-1-21(13-22(28)14-35)31-39-20-40-33(42-31)41-23-2-4-24(5-3-23)43-9-11-44(12-10-43)25-18-47-19-25/h1-6,13,15-16,20,25-26,29H,7-12,17-19H2,(H2,36,38)(H,39,40,41,42)/t26-,29+/m1/s1
InChIKeyKFKIDVPSDPEGRF-UHSQPCAPSA-N
XLogP2.68
TPSA171.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.71
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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 118979898) is 2-[(3R,4S)-1-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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)c2cnc(N)cn2)C[C@H]1F.
What is the InChIKey of 2-[(3R,4S)-1-(5-aminopyrazine-2-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 KFKIDVPSDPEGRF-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H34FN11O3/c34-26-17-45(32(46)27-15-38-30(36)16-37-27)8-7-29(26)48-28-6-1-21(13-22(28)14-35)31-39-20-40-33(42-31)41-23-2-4-24(5-3-23)43-9-11-44(12-10-43)25-18-47-19-25/h1-6,13,15-16,20,25-26,29H,7-12,17-19H2,(H2,36,38)(H,39,40,41,42)/t26-,29+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(5-aminopyrazine-2-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-(5-aminopyrazine-2-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 651.71 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(5-aminopyrazine-2-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 118979898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).