1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

C34H29F4N5O2S — CID 58236665

IUPAC1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc(CF)sc2-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C34H29F4N5O2S/c35-20-30-42-32(22-6-3-5-21(17-22)18-28(44)31-24(36)7-4-8-25(31)37)33(46-30)27-11-12-39-34(41-27)40-23-9-10-29(26(38)19-23)45-16-15-43-13-1-2-14-43/h3-12,17,19H,1-2,13-16,18,20H2,(H,39,40,41)
InChIKeyYRELLDWSWCMXTQ-UHFFFAOYSA-N
MW647.70 g/mol
LogP7.80
Rot. Bonds12

About 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone

1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236665) has the molecular formula C34H29F4N5O2S and a molecular weight of 647.70 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
PubChem CID58236665
Molecular FormulaC34H29F4N5O2S
Molecular Weight647.70 g/mol
Exact Mass647.20
IUPAC Name1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc(CF)sc2-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C34H29F4N5O2S/c35-20-30-42-32(22-6-3-5-21(17-22)18-28(44)31-24(36)7-4-8-25(31)37)33(46-30)27-11-12-39-34(41-27)40-23-9-10-29(26(38)19-23)45-16-15-43-13-1-2-14-43/h3-12,17,19H,1-2,13-16,18,20H2,(H,39,40,41)
InChIKeyYRELLDWSWCMXTQ-UHFFFAOYSA-N
XLogP7.80
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone with MolForge

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Related Compounds

(3E)-3-[[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]methylidene]-1-phenylpyrrolidine-2,5-dione
CID 145964891
N-[4-methyl-3-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 71203255
Methyl 4-((4-(4-(thiazol-2-yl)pyrimidin-2-ylamino)phenoxy)methyl)benzoate
CID 44565735
4-[2-[4-(Furan-2-yl)phenyl]-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 127045590
[2-Amino-3-(4-methoxyphenyl)imidazol-4-yl]-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 145994068
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
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-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 42640794
2,6-Difluoro-N-{3-[5-(2-{[4-(methyloxy)-3-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzamide
CID 42640795

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236665) is 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is O=C(Cc1cccc(-c2nc(CF)sc2-c2ccnc(Nc3ccc(OCCN4CCCC4)c(F)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The InChIKey is YRELLDWSWCMXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F4N5O2S/c35-20-30-42-32(22-6-3-5-21(17-22)18-28(44)31-24(36)7-4-8-25(31)37)33(46-30)27-11-12-39-34(41-27)40-23-9-10-29(26(38)19-23)45-16-15-43-13-1-2-14-43/h3-12,17,19H,1-2,13-16,18,20H2,(H,39,40,41).
What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
1-(2,6-difluorophenyl)-2-[3-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 647.70 g/mol, XLogP of 7.80, 12 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-[2-(fluoromethyl)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).