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

C37H36F2N6OS — CID 58236678

IUPAC1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H36F2N6OS/c38-29-13-8-14-30(39)33(29)32(46)23-25-9-6-11-27(21-25)34-35(47-37(43-34)45-19-2-1-3-20-45)31-15-16-40-36(42-31)41-28-12-7-10-26(22-28)24-44-17-4-5-18-44/h6-16,21-22H,1-5,17-20,23-24H2,(H,40,41,42)
InChIKeyVLZAIXGMZOHMHM-UHFFFAOYSA-N
MW650.80 g/mol
LogP8.30
Rot. Bonds10

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

1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (PubChem CID 58236678) has the molecular formula C37H36F2N6OS and a molecular weight of 650.80 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
PubChem CID58236678
Molecular FormulaC37H36F2N6OS
Molecular Weight650.80 g/mol
Exact Mass650.26
IUPAC Name1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone
SMILESO=C(Cc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
InChIInChI=1S/C37H36F2N6OS/c38-29-13-8-14-30(39)33(29)32(46)23-25-9-6-11-27(21-25)34-35(47-37(43-34)45-19-2-1-3-20-45)31-15-16-40-36(42-31)41-28-12-7-10-26(22-28)24-44-17-4-5-18-44/h6-16,21-22H,1-5,17-20,23-24H2,(H,40,41,42)
InChIKeyVLZAIXGMZOHMHM-UHFFFAOYSA-N
XLogP8.30
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-(5-(2-(4-(4-ethylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46886321
N-(3-(5-(2-(4-(2-(dimethylamino)ethyl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46865992
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518228
4-(pyrimidin-4-ylamino)-N-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11626366
N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11641136
N-(4-(2,4-difluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11719880
N-(4-(3-ethyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442628
N-(4-(3-butyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442629
N-(4-(2-fluoro-3-isobutylphenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442630
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442716
N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)-5-methylthiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442717
N-(3-(6-(pyridin-4-yl)thieno[2,3-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46865419

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone (CID 58236678) is 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is O=C(Cc1cccc(-c2nc(N3CCCCC3)sc2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
The InChIKey is VLZAIXGMZOHMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F2N6OS/c38-29-13-8-14-30(39)33(29)32(46)23-25-9-6-11-27(21-25)34-35(47-37(43-34)45-19-2-1-3-20-45)31-15-16-40-36(42-31)41-28-12-7-10-26(22-28)24-44-17-4-5-18-44/h6-16,21-22H,1-5,17-20,23-24H2,(H,40,41,42).
What are the key properties of 1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone?
1-(2,6-difluorophenyl)-2-[3-[2-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone has a molecular weight of 650.80 g/mol, XLogP of 8.30, 10 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-piperidin-1-yl-5-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanone is sourced from PubChem (CID 58236678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).