N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

C23H26N6O2 — CID 53372079

IUPACN-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)C)cc4)C3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-15(2)16-7-9-19(10-8-16)31-20-12-29(13-20)23-26-14-25-22(28-23)27-18-6-4-5-17(11-18)21(30)24-3/h4-11,14-15,20H,12-13H2,1-3H3,(H,24,30)(H,25,26,27,28)
InChIKeyOONSZMQYIQMBEO-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.37
Rot. Bonds7

About N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide

N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 53372079) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID53372079
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC NameN-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)C)cc4)C3)n2)c1
InChIInChI=1S/C23H26N6O2/c1-15(2)16-7-9-19(10-8-16)31-20-12-29(13-20)23-26-14-25-22(28-23)27-18-6-4-5-17(11-18)21(30)24-3/h4-11,14-15,20H,12-13H2,1-3H3,(H,24,30)(H,25,26,27,28)
InChIKeyOONSZMQYIQMBEO-UHFFFAOYSA-N
XLogP3.37
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide (CID 53372079) is N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(C(C)C)cc4)C3)n2)c1.
What is the InChIKey of N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is OONSZMQYIQMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15(2)16-7-9-19(10-8-16)31-20-12-29(13-20)23-26-14-25-22(28-23)27-18-6-4-5-17(11-18)21(30)24-3/h4-11,14-15,20H,12-13H2,1-3H3,(H,24,30)(H,25,26,27,28).
What are the key properties of N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide?
N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 418.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[4-[3-(4-propan-2-ylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 53372079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).