1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

C27H24F4N6O3S — CID 5329824

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C27H24F4N6O3S/c1-37(24-13-14-32-25(36-24)33-19-6-3-17(4-7-19)16-41(2,39)40)21-10-8-20(9-11-21)34-26(38)35-23-15-18(27(29,30)31)5-12-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38)
InChIKeySPCZPSTVIFPUHB-UHFFFAOYSA-N
MW588.59 g/mol
LogP6.33
Rot. Bonds8

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 5329824) has the molecular formula C27H24F4N6O3S and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID5329824
Molecular FormulaC27H24F4N6O3S
Molecular Weight588.59 g/mol
Exact Mass588.16
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
InChIInChI=1S/C27H24F4N6O3S/c1-37(24-13-14-32-25(36-24)33-19-6-3-17(4-7-19)16-41(2,39)40)21-10-8-20(9-11-21)34-26(38)35-23-15-18(27(29,30)31)5-12-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38)
InChIKeySPCZPSTVIFPUHB-UHFFFAOYSA-N
XLogP6.33
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea (CID 5329824) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is SPCZPSTVIFPUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3S/c1-37(24-13-14-32-25(36-24)33-19-6-3-17(4-7-19)16-41(2,39)40)21-10-8-20(9-11-21)34-26(38)35-23-15-18(27(29,30)31)5-12-22(23)28/h3-15H,16H2,1-2H3,(H,32,33,36)(H2,34,35,38).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 588.59 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 5329824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).