1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea

C28H22F3N7O6S — CID 118596627

IUPAC1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(OC5COC5)nc34)cc2)nc1
InChIInChI=1S/C28H22F3N7O6S/c1-45(40,41)23-7-4-17(28(29,30)31)10-22(23)36-26(39)35-18-11-32-27(33-12-18)44-19-5-2-16(3-6-19)21-13-34-38-9-8-24(37-25(21)38)43-20-14-42-15-20/h2-13,20H,14-15H2,1H3,(H2,35,36,39)
InChIKeyCAYMPZBZTAOOFW-UHFFFAOYSA-N
MW641.59 g/mol
LogP4.82
Rot. Bonds8

About 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea

1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596627) has the molecular formula C28H22F3N7O6S and a molecular weight of 641.59 g/mol. Its IUPAC name is 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea
PubChem CID118596627
Molecular FormulaC28H22F3N7O6S
Molecular Weight641.59 g/mol
Exact Mass641.13
IUPAC Name1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESCS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(OC5COC5)nc34)cc2)nc1
InChIInChI=1S/C28H22F3N7O6S/c1-45(40,41)23-7-4-17(28(29,30)31)10-22(23)36-26(39)35-18-11-32-27(33-12-18)44-19-5-2-16(3-6-19)21-13-34-38-9-8-24(37-25(21)38)43-20-14-42-15-20/h2-13,20H,14-15H2,1H3,(H2,35,36,39)
InChIKeyCAYMPZBZTAOOFW-UHFFFAOYSA-N
XLogP4.82
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea (CID 118596627) is 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea is CS(=O)(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cnc(Oc2ccc(-c3cnn4ccc(OC5COC5)nc34)cc2)nc1.
What is the InChIKey of 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The InChIKey is CAYMPZBZTAOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O6S/c1-45(40,41)23-7-4-17(28(29,30)31)10-22(23)36-26(39)35-18-11-32-27(33-12-18)44-19-5-2-16(3-6-19)21-13-34-38-9-8-24(37-25(21)38)43-20-14-42-15-20/h2-13,20H,14-15H2,1H3,(H2,35,36,39).
What are the key properties of 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea?
1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 641.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[5-(oxetan-3-yloxy)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).