2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

C23H22F2N6O2 — CID 122550631

IUPAC2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C23H22F2N6O2/c1-23(2,32)21-27-11-13(12-28-21)15-7-8-18-29-16-9-10-26-19(20(16)31(18)30-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,19,22,26,32H,9-10H2,1-2H3
InChIKeyBBMFROKVPUFPPU-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.25
Rot. Bonds5

About 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 122550631) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID122550631
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C23H22F2N6O2/c1-23(2,32)21-27-11-13(12-28-21)15-7-8-18-29-16-9-10-26-19(20(16)31(18)30-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,19,22,26,32H,9-10H2,1-2H3
InChIKeyBBMFROKVPUFPPU-UHFFFAOYSA-N
XLogP3.25
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (CID 122550631) is 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1.
What is the InChIKey of 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is BBMFROKVPUFPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-23(2,32)21-27-11-13(12-28-21)15-7-8-18-29-16-9-10-26-19(20(16)31(18)30-15)14-5-3-4-6-17(14)33-22(24)25/h3-8,11-12,19,22,26,32H,9-10H2,1-2H3.
What are the key properties of 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 452.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[2-(difluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 122550631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).