(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C25H24F2N4O3 — CID 118138949

IUPAC(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2ccccc2OC(F)F)C[C@]4(C)O)cn1
InChIInChI=1S/C25H24F2N4O3/c1-24(2,32)22-28-11-15(12-29-22)14-8-9-19-30-21-20(31(19)13-14)17(10-25(21,3)33)16-6-4-5-7-18(16)34-23(26)27/h4-9,11-13,17,23,32-33H,10H2,1-3H3/t17-,25+/m1/s1
InChIKeyRXBQOQCTNQAROC-NSYGIPOTSA-N
MW466.49 g/mol
LogP4.36
Rot. Bonds5

About (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118138949) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118138949
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2ccccc2OC(F)F)C[C@]4(C)O)cn1
InChIInChI=1S/C25H24F2N4O3/c1-24(2,32)22-28-11-15(12-29-22)14-8-9-19-30-21-20(31(19)13-14)17(10-25(21,3)33)16-6-4-5-7-18(16)34-23(26)27/h4-9,11-13,17,23,32-33H,10H2,1-3H3/t17-,25+/m1/s1
InChIKeyRXBQOQCTNQAROC-NSYGIPOTSA-N
XLogP4.36
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118138949) is (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is CC(C)(O)c1ncc(-c2ccc3nc4c(n3c2)[C@@H](c2ccccc2OC(F)F)C[C@]4(C)O)cn1.
What is the InChIKey of (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is RXBQOQCTNQAROC-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-24(2,32)22-28-11-15(12-29-22)14-8-9-19-30-21-20(31(19)13-14)17(10-25(21,3)33)16-6-4-5-7-18(16)34-23(26)27/h4-9,11-13,17,23,32-33H,10H2,1-3H3/t17-,25+/m1/s1.
What are the key properties of (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 466.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118138949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).