5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol

C25H21F2N7O2S — CID 166725731

IUPAC5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol
SMILESCSNc1ccc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1O
InChIInChI=1S/C25H21F2N7O2S/c1-37-33-20-7-6-15(10-23(20)35)12-28-24-18(27)13-29-25(30-24)21-11-22(19-8-9-36-32-19)34(31-21)14-16-4-2-3-5-17(16)26/h2-11,13,33,35H,12,14H2,1H3,(H,28,29,30)
InChIKeyCEXJUFFQFQZNOC-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.33
Rot. Bonds9

About 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol

5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol (PubChem CID 166725731) has the molecular formula C25H21F2N7O2S and a molecular weight of 521.55 g/mol. Its IUPAC name is 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol.

Molecular Properties

Compound Name5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol
PubChem CID166725731
Molecular FormulaC25H21F2N7O2S
Molecular Weight521.55 g/mol
Exact Mass521.14
IUPAC Name5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol
SMILESCSNc1ccc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1O
InChIInChI=1S/C25H21F2N7O2S/c1-37-33-20-7-6-15(10-23(20)35)12-28-24-18(27)13-29-25(30-24)21-11-22(19-8-9-36-32-19)34(31-21)14-16-4-2-3-5-17(16)26/h2-11,13,33,35H,12,14H2,1H3,(H,28,29,30)
InChIKeyCEXJUFFQFQZNOC-UHFFFAOYSA-N
XLogP5.33
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol?
The IUPAC name of 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol (CID 166725731) is 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol.
What is the SMILES notation for 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol?
The canonical SMILES for 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol is CSNc1ccc(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)cc1O.
What is the InChIKey of 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol?
The InChIKey is CEXJUFFQFQZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2S/c1-37-33-20-7-6-15(10-23(20)35)12-28-24-18(27)13-29-25(30-24)21-11-22(19-8-9-36-32-19)34(31-21)14-16-4-2-3-5-17(16)26/h2-11,13,33,35H,12,14H2,1H3,(H,28,29,30).
What are the key properties of 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol?
5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol has a molecular weight of 521.55 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-(methylsulfanylamino)phenol is sourced from PubChem (CID 166725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).