2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol

C18H19F2N5O2 — CID 90446035

IUPAC2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCc1cc(-c2ncc(F)c(NC(CO)CO)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H19F2N5O2/c1-11-6-16(24-25(11)8-12-4-2-3-5-14(12)19)18-21-7-15(20)17(23-18)22-13(9-26)10-27/h2-7,13,26-27H,8-10H2,1H3,(H,21,22,23)
InChIKeyWJHCEMZCTKUVAD-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.74
Rot. Bonds7

About 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol

2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol (PubChem CID 90446035) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
PubChem CID90446035
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol
SMILESCc1cc(-c2ncc(F)c(NC(CO)CO)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H19F2N5O2/c1-11-6-16(24-25(11)8-12-4-2-3-5-14(12)19)18-21-7-15(20)17(23-18)22-13(9-26)10-27/h2-7,13,26-27H,8-10H2,1H3,(H,21,22,23)
InChIKeyWJHCEMZCTKUVAD-UHFFFAOYSA-N
XLogP1.74
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol (CID 90446035) is 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol is Cc1cc(-c2ncc(F)c(NC(CO)CO)n2)nn1Cc1ccccc1F.
What is the InChIKey of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol?
The InChIKey is WJHCEMZCTKUVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c1-11-6-16(24-25(11)8-12-4-2-3-5-14(12)19)18-21-7-15(20)17(23-18)22-13(9-26)10-27/h2-7,13,26-27H,8-10H2,1H3,(H,21,22,23).
What are the key properties of 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol?
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol has a molecular weight of 375.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,3-diol is sourced from PubChem (CID 90446035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).