4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine

C29H29F3N4O3S2 — CID 58345875

IUPAC4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1
InChIInChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-10-7-24(35-29)27-26(36-28(40-27)18-8-11-39-12-9-18)19-3-5-22(31)20(13-19)16-41(37,38)25-14-21(30)4-6-23(25)32/h3-7,10,13-14,17-18H,8-9,11-12,15-16H2,1-2H3,(H,33,34,35)
InChIKeyNGPNAZFVBOAJMC-UHFFFAOYSA-N
MW602.70 g/mol
LogP6.62
Rot. Bonds9

About 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine

4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine (PubChem CID 58345875) has the molecular formula C29H29F3N4O3S2 and a molecular weight of 602.70 g/mol. Its IUPAC name is 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
PubChem CID58345875
Molecular FormulaC29H29F3N4O3S2
Molecular Weight602.70 g/mol
Exact Mass602.16
IUPAC Name4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1
InChIInChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-10-7-24(35-29)27-26(36-28(40-27)18-8-11-39-12-9-18)19-3-5-22(31)20(13-19)16-41(37,38)25-14-21(30)4-6-23(25)32/h3-7,10,13-14,17-18H,8-9,11-12,15-16H2,1-2H3,(H,33,34,35)
InChIKeyNGPNAZFVBOAJMC-UHFFFAOYSA-N
XLogP6.62
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)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
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-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
Benzyl-{4-[2-(4-methanesulfonyl-phenyl)-4-m-tolyl-thiazol-5-yl]-pyridin-2-yl}-amine
CID 10142340
N-[4-[4-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10165183
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927597

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine (CID 58345875) is 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine is CC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2ccc(F)c(CS(=O)(=O)c3cc(F)ccc3F)c2)n1.
What is the InChIKey of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The InChIKey is NGPNAZFVBOAJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-10-7-24(35-29)27-26(36-28(40-27)18-8-11-39-12-9-18)19-3-5-22(31)20(13-19)16-41(37,38)25-14-21(30)4-6-23(25)32/h3-7,10,13-14,17-18H,8-9,11-12,15-16H2,1-2H3,(H,33,34,35).
What are the key properties of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine has a molecular weight of 602.70 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-4-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 58345875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).