2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

C33H32F2N6O2S — CID 58236735

IUPAC2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCCN(CC)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C33H32F2N6O2S/c1-3-41(4-2)16-17-43-24-11-6-10-23(20-24)38-33-37-15-14-27(39-33)31-30(40-32(36)44-31)22-9-5-8-21(18-22)19-28(42)29-25(34)12-7-13-26(29)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H2,36,40)(H,37,38,39)
InChIKeyIPSJCTVIZVYHSL-UHFFFAOYSA-N
MW614.72 g/mol
LogP7.02
Rot. Bonds13

About 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236735) has the molecular formula C33H32F2N6O2S and a molecular weight of 614.72 g/mol. Its IUPAC name is 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236735
Molecular FormulaC33H32F2N6O2S
Molecular Weight614.72 g/mol
Exact Mass614.23
IUPAC Name2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESCCN(CC)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C33H32F2N6O2S/c1-3-41(4-2)16-17-43-24-11-6-10-23(20-24)38-33-37-15-14-27(39-33)31-30(40-32(36)44-31)22-9-5-8-21(18-22)19-28(42)29-25(34)12-7-13-26(29)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H2,36,40)(H,37,38,39)
InChIKeyIPSJCTVIZVYHSL-UHFFFAOYSA-N
XLogP7.02
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone with MolForge

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Related Compounds

N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-yloxy)benzamide
CID 44442703
4-[2,4-diamino-6-(1,3-thiazol-5-ylmethoxy)pyrimidin-5-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 171357666
5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 16036792
4-(4-Fluorophenyl)-5-[2-(3-methoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 21955974
N-[3-(cyclohexylmethoxy)-4-methylphenyl]-5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
CID 25120634
5-fluoro-4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 25121681
N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluoro-N-methylbenzamide
CID 42622935
N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42638450
N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42640625
N-[3-[2-amino-5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42640792
N-[3-(2-Amino-5-{2-[(3,4,5-trimethoxyphenyl)amino]pyrimidiN-4-yl}-1,3-thiazol-4-yl)phenyl]-2,6-difluorobenzamide
CID 42640793
N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42640794

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236735) is 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is CCN(CC)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is IPSJCTVIZVYHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O2S/c1-3-41(4-2)16-17-43-24-11-6-10-23(20-24)38-33-37-15-14-27(39-33)31-30(40-32(36)44-31)22-9-5-8-21(18-22)19-28(42)29-25(34)12-7-13-26(29)35/h5-15,18,20H,3-4,16-17,19H2,1-2H3,(H2,36,40)(H,37,38,39).
What are the key properties of 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 614.72 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).