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

C32H29F2N5O2S — CID 58236825

IUPAC1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone
SMILESCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1
InChIInChI=1S/C32H29F2N5O2S/c1-20-36-30(22-8-4-7-21(17-22)18-28(40)29-25(33)11-6-12-26(29)34)31(42-20)27-13-14-35-32(38-27)37-23-9-5-10-24(19-23)41-16-15-39(2)3/h4-14,17,19H,15-16,18H2,1-3H3,(H,35,37,38)
InChIKeyDZPPDTUQUDSVAX-UHFFFAOYSA-N
MW585.68 g/mol
LogP6.96
Rot. Bonds11

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

1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236825) has the molecular formula C32H29F2N5O2S and a molecular weight of 585.68 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone
PubChem CID58236825
Molecular FormulaC32H29F2N5O2S
Molecular Weight585.68 g/mol
Exact Mass585.20
IUPAC Name1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone
SMILESCc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1
InChIInChI=1S/C32H29F2N5O2S/c1-20-36-30(22-8-4-7-21(17-22)18-28(40)29-25(33)11-6-12-26(29)34)31(42-20)27-13-14-35-32(38-27)37-23-9-5-10-24(19-23)41-16-15-39(2)3/h4-14,17,19H,15-16,18H2,1-3H3,(H,35,37,38)
InChIKeyDZPPDTUQUDSVAX-UHFFFAOYSA-N
XLogP6.96
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.68
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
2,6-difluoro-N-[2-fluoro-3-[5-[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 162773179
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236825) is 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone is Cc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone?
The InChIKey is DZPPDTUQUDSVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O2S/c1-20-36-30(22-8-4-7-21(17-22)18-28(40)29-25(33)11-6-12-26(29)34)31(42-20)27-13-14-35-32(38-27)37-23-9-5-10-24(19-23)41-16-15-39(2)3/h4-14,17,19H,15-16,18H2,1-3H3,(H,35,37,38).
What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone?
1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 585.68 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).