2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate

C33H32FN7O4S — CID 169196614

IUPAC2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate
SMILESCCc1nc(-c2cccc(C)n2)c(Oc2ccnc(Nc3ccc(C(=O)Nc4cc(F)cc(C(=O)OCCN(C)C)c4)cn3)c2)s1
InChIInChI=1S/C33H32FN7O4S/c1-5-29-40-30(26-8-6-7-20(2)37-26)33(46-29)45-25-11-12-35-28(18-25)39-27-10-9-21(19-36-27)31(42)38-24-16-22(15-23(34)17-24)32(43)44-14-13-41(3)4/h6-12,15-19H,5,13-14H2,1-4H3,(H,38,42)(H,35,36,39)
InChIKeyADFUIZBFGZCXLN-UHFFFAOYSA-N
MW641.73 g/mol
LogP6.51
Rot. Bonds12

About 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate

2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate (PubChem CID 169196614) has the molecular formula C33H32FN7O4S and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate
PubChem CID169196614
Molecular FormulaC33H32FN7O4S
Molecular Weight641.73 g/mol
Exact Mass641.22
IUPAC Name2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate
SMILESCCc1nc(-c2cccc(C)n2)c(Oc2ccnc(Nc3ccc(C(=O)Nc4cc(F)cc(C(=O)OCCN(C)C)c4)cn3)c2)s1
InChIInChI=1S/C33H32FN7O4S/c1-5-29-40-30(26-8-6-7-20(2)37-26)33(46-29)45-25-11-12-35-28(18-25)39-27-10-9-21(19-36-27)31(42)38-24-16-22(15-23(34)17-24)32(43)44-14-13-41(3)4/h6-12,15-19H,5,13-14H2,1-4H3,(H,38,42)(H,35,36,39)
InChIKeyADFUIZBFGZCXLN-UHFFFAOYSA-N
XLogP6.51
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

6-[[4-[[2-(dimethylamino)-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]-N-methylpyridine-3-carboxamide
CID 169196581
methyl 6-[[4-[(2-ethyl-4-phenyl-1,3-thiazol-5-yl)oxy]-2-pyridinyl]amino]pyridine-3-carboxylate
CID 169196633
4-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-2-carboxylic acid
CID 169196419
3-[[4-[(2-ethyl-4-phenyl-1,3-thiazol-5-yl)oxy]-2-pyridinyl]amino]benzoic acid
CID 169196594
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
6-[(2-methyl-4-pyridinyl)amino]-N-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 157044292
2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
CID 169006686
N-methyl-4-[[4-[[4-phenyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]benzamide
CID 169196487
tert-butyl N-[5-[(2-chloro-4-pyridinyl)oxy]-4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]carbamate
CID 169196590
diethyl 5-[(3,5-difluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26206675
propyl 4-[(6-methylpyridine-3-carbonyl)amino]benzoate
CID 51331436
N-(3-acetylphenyl)-6-(4-ethylanilino)pyridine-3-carboxamide
CID 109162858

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate (CID 169196614) is 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate is CCc1nc(-c2cccc(C)n2)c(Oc2ccnc(Nc3ccc(C(=O)Nc4cc(F)cc(C(=O)OCCN(C)C)c4)cn3)c2)s1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate?
The InChIKey is ADFUIZBFGZCXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4S/c1-5-29-40-30(26-8-6-7-20(2)37-26)33(46-29)45-25-11-12-35-28(18-25)39-27-10-9-21(19-36-27)31(42)38-24-16-22(15-23(34)17-24)32(43)44-14-13-41(3)4/h6-12,15-19H,5,13-14H2,1-4H3,(H,38,42)(H,35,36,39).
What are the key properties of 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate?
2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate has a molecular weight of 641.73 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate is sourced from PubChem (CID 169196614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).