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

C34H34F2N6O2S2 — CID 58575815

IUPAC4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1
InChIInChI=1S/C34H34F2N6O2S2/c1-22(2)33-40-30(24-8-4-7-23(19-24)21-46(43,44)32-27(35)11-6-12-28(32)36)31(45-33)29-13-14-37-34(39-29)38-25-9-5-10-26(20-25)42-17-15-41(3)16-18-42/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,37,38,39)
InChIKeyRYLXRSLNHYAPSV-UHFFFAOYSA-N
MW660.82 g/mol
LogP7.14
Rot. Bonds9

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

4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 58575815) has the molecular formula C34H34F2N6O2S2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID58575815
Molecular FormulaC34H34F2N6O2S2
Molecular Weight660.82 g/mol
Exact Mass660.22
IUPAC Name4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1
InChIInChI=1S/C34H34F2N6O2S2/c1-22(2)33-40-30(24-8-4-7-23(19-24)21-46(43,44)32-27(35)11-6-12-28(32)36)31(45-33)29-13-14-37-34(39-29)38-25-9-5-10-26(20-25)42-17-15-41(3)16-18-42/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,37,38,39)
InChIKeyRYLXRSLNHYAPSV-UHFFFAOYSA-N
XLogP7.14
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
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 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 58575815) is 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CC(C)c1nc(-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)s1.
What is the InChIKey of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is RYLXRSLNHYAPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O2S2/c1-22(2)33-40-30(24-8-4-7-23(19-24)21-46(43,44)32-27(35)11-6-12-28(32)36)31(45-33)29-13-14-37-34(39-29)38-25-9-5-10-26(20-25)42-17-15-41(3)16-18-42/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,37,38,39).
What are the key properties of 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 660.82 g/mol, XLogP of 7.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,6-difluorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-1,3-thiazol-5-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 58575815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).