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

C29H29F3N4O3S2 — CID 58345842

IUPAC4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-11-8-23(35-29)27-26(36-28(40-27)18-9-12-39-13-10-18)21-5-3-4-19(25(21)32)16-41(37,38)24-14-20(30)6-7-22(24)31/h3-8,11,14,17-18H,9-10,12-13,15-16H2,1-2H3,(H,33,34,35)
InChIKeyBIYNHEAFCPVRAK-UHFFFAOYSA-N
MW602.70 g/mol
LogP6.62
Rot. Bonds9

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

4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine (PubChem CID 58345842) 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]-2-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]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
PubChem CID58345842
Molecular FormulaC29H29F3N4O3S2
Molecular Weight602.70 g/mol
Exact Mass602.16
IUPAC Name4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine
SMILESCC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIInChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-11-8-23(35-29)27-26(36-28(40-27)18-9-12-39-13-10-18)21-5-3-4-19(25(21)32)16-41(37,38)24-14-20(30)6-7-22(24)31/h3-8,11,14,17-18H,9-10,12-13,15-16H2,1-2H3,(H,33,34,35)
InChIKeyBIYNHEAFCPVRAK-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]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-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]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine (CID 58345842) is 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-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]-2-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]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine is CC(C)CNc1nccc(-c2sc(C3CCOCC3)nc2-c2cccc(CS(=O)(=O)c3cc(F)ccc3F)c2F)n1.
What is the InChIKey of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
The InChIKey is BIYNHEAFCPVRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3S2/c1-17(2)15-34-29-33-11-8-23(35-29)27-26(36-28(40-27)18-9-12-39-13-10-18)21-5-3-4-19(25(21)32)16-41(37,38)24-14-20(30)6-7-22(24)31/h3-8,11,14,17-18H,9-10,12-13,15-16H2,1-2H3,(H,33,34,35).
What are the key properties of 4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine?
4-[4-[3-[(2,5-difluorophenyl)sulfonylmethyl]-2-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]-2-fluorophenyl]-2-(oxan-4-yl)-1,3-thiazol-5-yl]-N-(2-methylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 58345842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).