4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine

C24H22F2N6O2 — CID 122551658

IUPAC4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine
SMILESFC(F)Oc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)nc3n21
InChIInChI=1S/C24H22F2N6O2/c25-23(26)34-20-4-2-1-3-16(20)19-7-8-21-29-18-6-5-17(30-22(18)32(19)21)15-13-27-24(28-14-15)31-9-11-33-12-10-31/h1-6,13-14,19,23H,7-12H2
InChIKeyGALYFDYKAMGDGH-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.86
Rot. Bonds5

About 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine

4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine (PubChem CID 122551658) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine
PubChem CID122551658
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine
SMILESFC(F)Oc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)nc3n21
InChIInChI=1S/C24H22F2N6O2/c25-23(26)34-20-4-2-1-3-16(20)19-7-8-21-29-18-6-5-17(30-22(18)32(19)21)15-13-27-24(28-14-15)31-9-11-33-12-10-31/h1-6,13-14,19,23H,7-12H2
InChIKeyGALYFDYKAMGDGH-UHFFFAOYSA-N
XLogP3.86
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-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]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine (CID 122551658) is 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine is FC(F)Oc1ccccc1C1CCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)nc3n21.
What is the InChIKey of 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
The InChIKey is GALYFDYKAMGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-23(26)34-20-4-2-1-3-16(20)19-7-8-21-29-18-6-5-17(30-22(18)32(19)21)15-13-27-24(28-14-15)31-9-11-33-12-10-31/h1-6,13-14,19,23H,7-12H2.
What are the key properties of 4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine?
4-[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine has a molecular weight of 464.48 g/mol, XLogP of 3.86, 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]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122551658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).