N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide

C36H31N7O5 — CID 10233129

IUPACN-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide
SMILESCOc1cc(Nc2ncnc(-c3cccnc3Nc3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N7O5/c1-45-30-20-26(21-31(46-2)32(30)47-3)42-36-39-22-38-34(43-36)29-13-8-18-37-33(29)40-25-10-7-9-23(19-25)35(44)41-24-14-16-28(17-15-24)48-27-11-5-4-6-12-27/h4-22H,1-3H3,(H,37,40)(H,41,44)(H,38,39,42,43)
InChIKeyBRXKGRHLVVRORC-UHFFFAOYSA-N
MW641.69 g/mol
LogP7.49
Rot. Bonds12

About N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide

N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide (PubChem CID 10233129) has the molecular formula C36H31N7O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide
PubChem CID10233129
Molecular FormulaC36H31N7O5
Molecular Weight641.69 g/mol
Exact Mass641.24
IUPAC NameN-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide
SMILESCOc1cc(Nc2ncnc(-c3cccnc3Nc3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)n2)cc(OC)c1OC
InChIInChI=1S/C36H31N7O5/c1-45-30-20-26(21-31(46-2)32(30)47-3)42-36-39-22-38-34(43-36)29-13-8-18-37-33(29)40-25-10-7-9-23(19-25)35(44)41-24-14-16-28(17-15-24)48-27-11-5-4-6-12-27/h4-22H,1-3H3,(H,37,40)(H,41,44)(H,38,39,42,43)
InChIKeyBRXKGRHLVVRORC-UHFFFAOYSA-N
XLogP7.49
TPSA141.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide?
The IUPAC name of N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide (CID 10233129) is N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide is COc1cc(Nc2ncnc(-c3cccnc3Nc3cccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)c3)n2)cc(OC)c1OC.
What is the InChIKey of N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide?
The InChIKey is BRXKGRHLVVRORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N7O5/c1-45-30-20-26(21-31(46-2)32(30)47-3)42-36-39-22-38-34(43-36)29-13-8-18-37-33(29)40-25-10-7-9-23(19-25)35(44)41-24-14-16-28(17-15-24)48-27-11-5-4-6-12-27/h4-22H,1-3H3,(H,37,40)(H,41,44)(H,38,39,42,43).
What are the key properties of N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide?
N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide has a molecular weight of 641.69 g/mol, XLogP of 7.49, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-3-[[3-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 10233129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).