4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile

C24H25N7O2 — CID 171356119

IUPAC4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile
SMILESCc1cc(OCc2nc(N)nc(NCCc3ccc(C#N)cc3)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C24H25N7O2/c1-16-11-19(31-10-2-3-22(31)32)13-20(12-16)33-15-21-28-23(26)30-24(29-21)27-9-8-17-4-6-18(14-25)7-5-17/h4-7,11-13H,2-3,8-10,15H2,1H3,(H3,26,27,28,29,30)
InChIKeyGTTUBTLINFYFJZ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.99
Rot. Bonds8

About 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile

4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile (PubChem CID 171356119) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile
PubChem CID171356119
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile
SMILESCc1cc(OCc2nc(N)nc(NCCc3ccc(C#N)cc3)n2)cc(N2CCCC2=O)c1
InChIInChI=1S/C24H25N7O2/c1-16-11-19(31-10-2-3-22(31)32)13-20(12-16)33-15-21-28-23(26)30-24(29-21)27-9-8-17-4-6-18(14-25)7-5-17/h4-7,11-13H,2-3,8-10,15H2,1H3,(H3,26,27,28,29,30)
InChIKeyGTTUBTLINFYFJZ-UHFFFAOYSA-N
XLogP2.99
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile (CID 171356119) is 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile is Cc1cc(OCc2nc(N)nc(NCCc3ccc(C#N)cc3)n2)cc(N2CCCC2=O)c1.
What is the InChIKey of 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile?
The InChIKey is GTTUBTLINFYFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-16-11-19(31-10-2-3-22(31)32)13-20(12-16)33-15-21-28-23(26)30-24(29-21)27-9-8-17-4-6-18(14-25)7-5-17/h4-7,11-13H,2-3,8-10,15H2,1H3,(H3,26,27,28,29,30).
What are the key properties of 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile?
4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-6-[[3-methyl-5-(2-oxopyrrolidin-1-yl)phenoxy]methyl]-1,3,5-triazin-2-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 171356119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).