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

C36H38F2N6O4S3 — CID 58575780

IUPAC4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3F)n2)s1
InChIInChI=1S/C36H38F2N6O4S3/c1-24(2)35-42-33(26-9-7-8-25(22-26)23-51(47,48)27-10-5-4-6-11-27)34(49-35)29-14-15-39-36(41-29)40-28-12-13-30(32(38)31(28)37)44-18-16-43(17-19-44)20-21-50(3,45)46/h4-15,22,24H,16-21,23H2,1-3H3,(H,39,40,41)
InChIKeyQXSJNGBQKGDKCL-UHFFFAOYSA-N
MW752.94 g/mol
LogP6.55
Rot. Bonds12

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

4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 58575780) has the molecular formula C36H38F2N6O4S3 and a molecular weight of 752.94 g/mol. Its IUPAC name is 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID58575780
Molecular FormulaC36H38F2N6O4S3
Molecular Weight752.94 g/mol
Exact Mass752.21
IUPAC Name4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3F)n2)s1
InChIInChI=1S/C36H38F2N6O4S3/c1-24(2)35-42-33(26-9-7-8-25(22-26)23-51(47,48)27-10-5-4-6-11-27)34(49-35)29-14-15-39-36(41-29)40-28-12-13-30(32(38)31(28)37)44-18-16-43(17-19-44)20-21-50(3,45)46/h4-15,22,24H,16-21,23H2,1-3H3,(H,39,40,41)
InChIKeyQXSJNGBQKGDKCL-UHFFFAOYSA-N
XLogP6.55
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 58575780) is 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is CC(C)c1nc(-c2cccc(CS(=O)(=O)c3ccccc3)c2)c(-c2ccnc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4)c(F)c3F)n2)s1.
What is the InChIKey of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is QXSJNGBQKGDKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O4S3/c1-24(2)35-42-33(26-9-7-8-25(22-26)23-51(47,48)27-10-5-4-6-11-27)34(49-35)29-14-15-39-36(41-29)40-28-12-13-30(32(38)31(28)37)44-18-16-43(17-19-44)20-21-50(3,45)46/h4-15,22,24H,16-21,23H2,1-3H3,(H,39,40,41).
What are the key properties of 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 752.94 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(benzenesulfonylmethyl)phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[2,3-difluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).