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

C33H31F2N5O2S — CID 58236779

IUPAC2-[3-[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(-c3scnc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C33H31F2N5O2S/c1-3-40(4-2)16-17-42-25-11-6-10-24(20-25)38-33-36-15-14-28(39-33)32-31(37-21-43-32)23-9-5-8-22(18-23)19-29(41)30-26(34)12-7-13-27(30)35/h5-15,18,20-21H,3-4,16-17,19H2,1-2H3,(H,36,38,39)
InChIKeyXXHUIJRMBXXOES-UHFFFAOYSA-N
MW599.71 g/mol
LogP7.43
Rot. Bonds13

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

2-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236779) has the molecular formula C33H31F2N5O2S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[3-[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-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236779
Molecular FormulaC33H31F2N5O2S
Molecular Weight599.71 g/mol
Exact Mass599.22
IUPAC Name2-[3-[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(-c3scnc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C33H31F2N5O2S/c1-3-40(4-2)16-17-42-25-11-6-10-24(20-25)38-33-36-15-14-28(39-33)32-31(37-21-43-32)23-9-5-8-22(18-23)19-29(41)30-26(34)12-7-13-27(30)35/h5-15,18,20-21H,3-4,16-17,19H2,1-2H3,(H,36,38,39)
InChIKeyXXHUIJRMBXXOES-UHFFFAOYSA-N
XLogP7.43
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-fluorophenyl)-5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
CID 168867746
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
N-[3-[(3,4-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111344
N-[3-[(2,6-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111345
4-(1,3-thiazol-2-yl)-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidin-2-amine
CID 10113384
N-[3-[(3,5-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10222363
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
4-(2-methoxypyrimidin-5-yl)-N-[3-octoxy-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 25120979
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-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42638283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[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-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236779) is 2-[3-[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-[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-[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(-c3scnc3-c3cccc(CC(=O)c4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of 2-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is XXHUIJRMBXXOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O2S/c1-3-40(4-2)16-17-42-25-11-6-10-24(20-25)38-33-36-15-14-28(39-33)32-31(37-21-43-32)23-9-5-8-22(18-23)19-29(41)30-26(34)12-7-13-27(30)35/h5-15,18,20-21H,3-4,16-17,19H2,1-2H3,(H,36,38,39).
What are the key properties of 2-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[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 599.71 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[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 58236779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).