5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine

C25H25F2N7O2 — CID 88567479

IUPAC5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3C4COCC3CN(c3ncc(CCC)cn3)C4)c2F)c(F)c1
InChIInChI=1S/C25H25F2N7O2/c1-3-4-15-8-29-25(30-9-15)34-10-16-12-35-13-17(11-34)22(16)36-24-21(27)23(31-14-32-24)33-20-6-5-18(28-2)7-19(20)26/h5-9,14,16-17,22H,3-4,10-13H2,1H3,(H,31,32,33)
InChIKeyLYMROMOQCHKHIH-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.32
Rot. Bonds7

About 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine

5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine (PubChem CID 88567479) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
PubChem CID88567479
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
SMILES[C-]#[N+]c1ccc(Nc2ncnc(OC3C4COCC3CN(c3ncc(CCC)cn3)C4)c2F)c(F)c1
InChIInChI=1S/C25H25F2N7O2/c1-3-4-15-8-29-25(30-9-15)34-10-16-12-35-13-17(11-34)22(16)36-24-21(27)23(31-14-32-24)33-20-6-5-18(28-2)7-19(20)26/h5-9,14,16-17,22H,3-4,10-13H2,1H3,(H,31,32,33)
InChIKeyLYMROMOQCHKHIH-UHFFFAOYSA-N
XLogP4.32
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine (CID 88567479) is 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine is [C-]#[N+]c1ccc(Nc2ncnc(OC3C4COCC3CN(c3ncc(CCC)cn3)C4)c2F)c(F)c1.
What is the InChIKey of 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine?
The InChIKey is LYMROMOQCHKHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-3-4-15-8-29-25(30-9-15)34-10-16-12-35-13-17(11-34)22(16)36-24-21(27)23(31-14-32-24)33-20-6-5-18(28-2)7-19(20)26/h5-9,14,16-17,22H,3-4,10-13H2,1H3,(H,31,32,33).
What are the key properties of 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine?
5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine has a molecular weight of 493.52 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine is sourced from PubChem (CID 88567479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).