5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C24H25N7O2 — CID 118980062

IUPAC5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C24H25N7O2/c25-14-18-13-17(1-6-22(18)33-21-7-8-26-15-21)23-27-16-28-24(30-23)29-19-2-4-20(5-3-19)31-9-11-32-12-10-31/h1-6,13,16,21,26H,7-12,15H2,(H,27,28,29,30)/t21-/m1/s1
InChIKeyGCHCBFCSJKWUFU-OAQYLSRUSA-N
MW443.51 g/mol
LogP2.73
Rot. Bonds6

About 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118980062) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118980062
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C24H25N7O2/c25-14-18-13-17(1-6-22(18)33-21-7-8-26-15-21)23-27-16-28-24(30-23)29-19-2-4-20(5-3-19)31-9-11-32-12-10-31/h1-6,13,16,21,26H,7-12,15H2,(H,27,28,29,30)/t21-/m1/s1
InChIKeyGCHCBFCSJKWUFU-OAQYLSRUSA-N
XLogP2.73
TPSA108.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
CID 118979692
5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118978881
5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118979166
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 118979869
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-6-oxopiperidin-3-yl]oxybenzonitrile
CID 118979206
2-(3,3-difluoropiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979028
2-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979030
2-(1-methylazepan-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052584
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353667
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 145052617
3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
CID 135276761

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118980062) is 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1O[C@@H]1CCNC1.
What is the InChIKey of 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is GCHCBFCSJKWUFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25N7O2/c25-14-18-13-17(1-6-22(18)33-21-7-8-26-15-21)23-27-16-28-24(30-23)29-19-2-4-20(5-3-19)31-9-11-32-12-10-31/h1-6,13,16,21,26H,7-12,15H2,(H,27,28,29,30)/t21-/m1/s1.
What are the key properties of 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118980062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).