4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine

C25H24F2N6O2 — CID 122540236

IUPAC4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
SMILESFC(F)Oc1ccccc1N1CCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21
InChIInChI=1S/C25H24F2N6O2/c26-24(27)35-21-6-2-1-5-20(21)32-9-3-4-19-23(32)33-16-17(7-8-22(33)30-19)18-14-28-25(29-15-18)31-10-12-34-13-11-31/h1-2,5-8,14-16,24H,3-4,9-13H2
InChIKeyVPZUJTMGMASNDY-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.31
Rot. Bonds5

About 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine

4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine (PubChem CID 122540236) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
PubChem CID122540236
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine
SMILESFC(F)Oc1ccccc1N1CCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21
InChIInChI=1S/C25H24F2N6O2/c26-24(27)35-21-6-2-1-5-20(21)32-9-3-4-19-23(32)33-16-17(7-8-22(33)30-19)18-14-28-25(29-15-18)31-10-12-34-13-11-31/h1-2,5-8,14-16,24H,3-4,9-13H2
InChIKeyVPZUJTMGMASNDY-UHFFFAOYSA-N
XLogP4.31
TPSA68.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine (CID 122540236) is 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine is FC(F)Oc1ccccc1N1CCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21.
What is the InChIKey of 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
The InChIKey is VPZUJTMGMASNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c26-24(27)35-21-6-2-1-5-20(21)32-9-3-4-19-23(32)33-16-17(7-8-22(33)30-19)18-14-28-25(29-15-18)31-10-12-34-13-11-31/h1-2,5-8,14-16,24H,3-4,9-13H2.
What are the key properties of 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine?
4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine has a molecular weight of 478.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122540236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).