N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C36H36F4N6O4S3 — CID 58575833

IUPACN-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cc(F)c(N4CCN(CCS(C)(=O)=O)CC4)cc3F)n2)s1
InChIInChI=1S/C36H36F4N6O4S3/c1-22(2)35-44-32(24-7-4-6-23(18-24)21-53(49,50)34-25(37)8-5-9-26(34)38)33(51-35)29-10-11-41-36(42-29)43-30-19-28(40)31(20-27(30)39)46-14-12-45(13-15-46)16-17-52(3,47)48/h4-11,18-20,22H,12-17,21H2,1-3H3,(H,41,42,43)
InChIKeyYYAXFJVMJVTLOT-UHFFFAOYSA-N
MW788.92 g/mol
LogP6.83
Rot. Bonds12

About N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 58575833) has the molecular formula C36H36F4N6O4S3 and a molecular weight of 788.92 g/mol. Its IUPAC name is N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID58575833
Molecular FormulaC36H36F4N6O4S3
Molecular Weight788.92 g/mol
Exact Mass788.19
IUPAC NameN-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cc(F)c(N4CCN(CCS(C)(=O)=O)CC4)cc3F)n2)s1
InChIInChI=1S/C36H36F4N6O4S3/c1-22(2)35-44-32(24-7-4-6-23(18-24)21-53(49,50)34-25(37)8-5-9-26(34)38)33(51-35)29-10-11-41-36(42-29)43-30-19-28(40)31(20-27(30)39)46-14-12-45(13-15-46)16-17-52(3,47)48/h4-11,18-20,22H,12-17,21H2,1-3H3,(H,41,42,43)
InChIKeyYYAXFJVMJVTLOT-UHFFFAOYSA-N
XLogP6.83
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.92
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine with MolForge

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Related Compounds

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CID 44462760
Dabrafenib Mesylate
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2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645

Frequently Asked Questions

What is the IUPAC name of N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 58575833) is N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is CC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cc(F)c(N4CCN(CCS(C)(=O)=O)CC4)cc3F)n2)s1.
What is the InChIKey of N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is YYAXFJVMJVTLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F4N6O4S3/c1-22(2)35-44-32(24-7-4-6-23(18-24)21-53(49,50)34-25(37)8-5-9-26(34)38)33(51-35)29-10-11-41-36(42-29)43-30-19-28(40)31(20-27(30)39)46-14-12-45(13-15-46)16-17-52(3,47)48/h4-11,18-20,22H,12-17,21H2,1-3H3,(H,41,42,43).
What are the key properties of N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 788.92 g/mol, XLogP of 6.83, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 58575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).