N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

C29H31ClFN7O2 — CID 58396229

IUPACN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C29H31ClFN7O2/c1-5-26-33-18-34-27(36-26)21-8-6-13-32-29(21)40-20-10-11-23(31)22(17-20)28(39)35-24-16-19(30)9-12-25(24)38(4)15-7-14-37(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,35,39)
InChIKeyRUAVIDNPXQGGHJ-UHFFFAOYSA-N
MW564.07 g/mol
LogP5.72
Rot. Bonds11

About N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58396229) has the molecular formula C29H31ClFN7O2 and a molecular weight of 564.07 g/mol. Its IUPAC name is N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
PubChem CID58396229
Molecular FormulaC29H31ClFN7O2
Molecular Weight564.07 g/mol
Exact Mass563.22
IUPAC NameN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C29H31ClFN7O2/c1-5-26-33-18-34-27(36-26)21-8-6-13-32-29(21)40-20-10-11-23(31)22(17-20)28(39)35-24-16-19(30)9-12-25(24)38(4)15-7-14-37(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,35,39)
InChIKeyRUAVIDNPXQGGHJ-UHFFFAOYSA-N
XLogP5.72
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.07
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide 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

3-({5-Chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}methoxy)benzamide
CID 470686
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16108999
2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16109000
N-(2-((3-(dimethylamino)propyl)(methyl)amino)-5-(trifluoromethyl)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109001
N-(2-((3-(Dimethylamino)propyl)(methyl)amino)-5-isopropylphenyl)2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109002
N-(5-cyclopropyl-2-((3-(dimethylamino)propyl)(methyl)amino)phenyl)-2-fluoro-5-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)benzamide
CID 16109003
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58396229) is N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is CCc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c2)n1.
What is the InChIKey of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The InChIKey is RUAVIDNPXQGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O2/c1-5-26-33-18-34-27(36-26)21-8-6-13-32-29(21)40-20-10-11-23(31)22(17-20)28(39)35-24-16-19(30)9-12-25(24)38(4)15-7-14-37(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,35,39).
What are the key properties of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 564.07 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58396229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).