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

C23H21F2N5O3 — CID 122551703

IUPAC3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cn1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,32)21-26-10-12(11-27-21)14-7-8-15-19(28-14)30-16(9-17(31)20(30)29-15)13-5-3-4-6-18(13)33-22(24)25/h3-8,10-11,16-17,22,31-32H,9H2,1-2H3
InChIKeyJIZHFNUDERURSW-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.74
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551703) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551703
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cn1
InChIInChI=1S/C23H21F2N5O3/c1-23(2,32)21-26-10-12(11-27-21)14-7-8-15-19(28-14)30-16(9-17(31)20(30)29-15)13-5-3-4-6-18(13)33-22(24)25/h3-8,10-11,16-17,22,31-32H,9H2,1-2H3
InChIKeyJIZHFNUDERURSW-UHFFFAOYSA-N
XLogP3.74
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551703) is 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is CC(C)(O)c1ncc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is JIZHFNUDERURSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-23(2,32)21-26-10-12(11-27-21)14-7-8-15-19(28-14)30-16(9-17(31)20(30)29-15)13-5-3-4-6-18(13)33-22(24)25/h3-8,10-11,16-17,22,31-32H,9H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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-(2-hydroxypropan-2-yl)pyrimidin-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 453.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-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 122551703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).