N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

C30H32ClFN6O2 — CID 58397136

IUPACN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C30H32ClFN6O2/c1-5-28-33-15-13-25(35-28)22-8-6-14-34-30(22)40-21-10-11-24(32)23(19-21)29(39)36-26-18-20(31)9-12-27(26)38(4)17-7-16-37(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,36,39)
InChIKeyVVJFXOAELQTWFP-UHFFFAOYSA-N
MW563.08 g/mol
LogP6.33
Rot. Bonds11

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

N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58397136) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
PubChem CID58397136
Molecular FormulaC30H32ClFN6O2
Molecular Weight563.08 g/mol
Exact Mass562.23
IUPAC NameN-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(Cl)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C30H32ClFN6O2/c1-5-28-33-15-13-25(35-28)22-8-6-14-34-30(22)40-21-10-11-24(32)23(19-21)29(39)36-26-18-20(31)9-12-27(26)38(4)17-7-16-37(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,36,39)
InChIKeyVVJFXOAELQTWFP-UHFFFAOYSA-N
XLogP6.33
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58397136) is N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is CCc1nccc(-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-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The InChIKey is VVJFXOAELQTWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-5-28-33-15-13-25(35-28)22-8-6-14-34-30(22)40-21-10-11-24(32)23(19-21)29(39)36-26-18-20(31)9-12-27(26)38(4)17-7-16-37(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,36,39).
What are the key properties of N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?
N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 563.08 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-(dimethylamino)propyl-methylamino]phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58397136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).