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

C24H22F2N6O3 — CID 122551701

IUPAC3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)n2c1nc1ccc(-c3cnc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C24H22F2N6O3/c25-23(26)35-20-4-2-1-3-15(20)18-11-19(33)22-30-17-6-5-16(29-21(17)32(18)22)14-12-27-24(28-13-14)31-7-9-34-10-8-31/h1-6,12-13,18-19,23,33H,7-11H2
InChIKeyUCDQWLXDJQLDLC-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.35
Rot. Bonds5

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

3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551701) has the molecular formula C24H22F2N6O3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551701
Molecular FormulaC24H22F2N6O3
Molecular Weight480.48 g/mol
Exact Mass480.17
IUPAC Name3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)n2c1nc1ccc(-c3cnc(N4CCOCC4)nc3)nc12
InChIInChI=1S/C24H22F2N6O3/c25-23(26)35-20-4-2-1-3-15(20)18-11-19(33)22-30-17-6-5-16(29-21(17)32(18)22)14-12-27-24(28-13-14)31-7-9-34-10-8-31/h1-6,12-13,18-19,23,33H,7-11H2
InChIKeyUCDQWLXDJQLDLC-UHFFFAOYSA-N
XLogP3.35
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551701) is 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is OC1CC(c2ccccc2OC(F)F)n2c1nc1ccc(-c3cnc(N4CCOCC4)nc3)nc12.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is UCDQWLXDJQLDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3/c25-23(26)35-20-4-2-1-3-15(20)18-11-19(33)22-30-17-6-5-16(29-21(17)32(18)22)14-12-27-24(28-13-14)31-7-9-34-10-8-31/h1-6,12-13,18-19,23,33H,7-11H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol has a molecular weight of 480.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-11-(2-morpholin-4-ylpyrimidin-5-yl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is sourced from PubChem (CID 122551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).