N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

C35H31F6N7OS — CID 87270635

IUPACN-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCNc1nc(-c2cccc(N(C(=O)C(F)(F)F)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(CCN4CCCC4)c(F)c3)n2)s1
InChIInChI=1S/C35H31F6N7OS/c1-2-42-34-46-29(22-7-5-8-24(19-22)48(32(49)35(39,40)41)30-25(36)9-6-10-26(30)37)31(50-34)28-13-15-43-33(45-28)44-23-12-11-21(27(38)20-23)14-18-47-16-3-4-17-47/h5-13,15,19-20H,2-4,14,16-18H2,1H3,(H,42,46)(H,43,44,45)
InChIKeyFWYSWMNZGSIVKI-UHFFFAOYSA-N
MW711.74 g/mol
LogP8.73
Rot. Bonds11

About N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide

N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87270635) has the molecular formula C35H31F6N7OS and a molecular weight of 711.74 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID87270635
Molecular FormulaC35H31F6N7OS
Molecular Weight711.74 g/mol
Exact Mass711.22
IUPAC NameN-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESCCNc1nc(-c2cccc(N(C(=O)C(F)(F)F)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(CCN4CCCC4)c(F)c3)n2)s1
InChIInChI=1S/C35H31F6N7OS/c1-2-42-34-46-29(22-7-5-8-24(19-22)48(32(49)35(39,40)41)30-25(36)9-6-10-26(30)37)31(50-34)28-13-15-43-33(45-28)44-23-12-11-21(27(38)20-23)14-18-47-16-3-4-17-47/h5-13,15,19-20H,2-4,14,16-18H2,1H3,(H,42,46)(H,43,44,45)
InChIKeyFWYSWMNZGSIVKI-UHFFFAOYSA-N
XLogP8.73
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.74
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[2-(ethylamino)-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]ethanol
CID 89199107
N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
CID 87361747
N-[5-[2-tert-butyl-5-[2-[3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 88872573
N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-N-methylcyclohexanecarboxamide
CID 86652807
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 86652770
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377202
2,6-difluoro-N-[3-[5-[2-[5-fluoro-2-methoxy-4-(2-piperidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 91030215
5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 86656298
N-ethyl-4-(3-methoxy-5-methylphenyl)-5-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87361717
3-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethylsulfonylamino)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 87525237
N-[3-[5-[2-[[6-(azepan-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzenesulfonamide
CID 58575867
2,6-difluoro-N-[2-fluoro-5-[5-[2-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 58575768

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 87270635) is N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is CCNc1nc(-c2cccc(N(C(=O)C(F)(F)F)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(CCN4CCCC4)c(F)c3)n2)s1.
What is the InChIKey of N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is FWYSWMNZGSIVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N7OS/c1-2-42-34-46-29(22-7-5-8-24(19-22)48(32(49)35(39,40)41)30-25(36)9-6-10-26(30)37)31(50-34)28-13-15-43-33(45-28)44-23-12-11-21(27(38)20-23)14-18-47-16-3-4-17-47/h5-13,15,19-20H,2-4,14,16-18H2,1H3,(H,42,46)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide?
N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 711.74 g/mol, XLogP of 8.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N-[3-[2-(ethylamino)-5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87270635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).