4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide

C21H19N7O2 — CID 118979692

IUPAC4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCNC1
InChIInChI=1S/C21H19N7O2/c22-10-15-9-14(3-6-18(15)30-17-7-8-24-11-17)20-25-12-26-21(28-20)27-16-4-1-13(2-5-16)19(23)29/h1-6,9,12,17,24H,7-8,11H2,(H2,23,29)(H,25,26,27,28)
InChIKeyAXLDUHRMLSPPNF-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.99
Rot. Bonds6

About 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide

4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 118979692) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID118979692
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCNC1
InChIInChI=1S/C21H19N7O2/c22-10-15-9-14(3-6-18(15)30-17-7-8-24-11-17)20-25-12-26-21(28-20)27-16-4-1-13(2-5-16)19(23)29/h1-6,9,12,17,24H,7-8,11H2,(H2,23,29)(H,25,26,27,28)
InChIKeyAXLDUHRMLSPPNF-UHFFFAOYSA-N
XLogP1.99
TPSA138.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-1,3,5-triazin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 118979524
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
5-[2-[(2-chloro-4-pyridinyl)amino]pyrimidin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 89052706
5-[4-[4-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]oxyanilino]-1,3,5-triazin-2-yl]-2-[(3S,4S)-3-fluoropiperidin-4-yl]oxybenzonitrile
CID 118979697
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 118978892
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
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
tert-butyl 4-[2-cyano-4-[4-(4-methylsulfonylanilino)-1,3,5-triazin-2-yl]phenoxy]piperidine-1-carboxylate
CID 118980015
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide (CID 118979692) is 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide is N#Cc1cc(-c2ncnc(Nc3ccc(C(N)=O)cc3)n2)ccc1OC1CCNC1.
What is the InChIKey of 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is AXLDUHRMLSPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c22-10-15-9-14(3-6-18(15)30-17-7-8-24-11-17)20-25-12-26-21(28-20)27-16-4-1-13(2-5-16)19(23)29/h1-6,9,12,17,24H,7-8,11H2,(H2,23,29)(H,25,26,27,28).
What are the key properties of 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide?
4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 401.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-cyano-4-pyrrolidin-3-yloxyphenyl)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 118979692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).