(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C25H21F2N5O2S — CID 118153576

IUPAC(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESO=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCSCC4)nc3)cn21
InChIInChI=1S/C25H21F2N5O2S/c26-24(27)34-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-35-10-8-31/h1-6,12-14,18,24H,7-11H2/t18-/m1/s1
InChIKeyYVEUNQUBSXOQQB-GOSISDBHSA-N
MW493.54 g/mol
LogP4.66
Rot. Bonds5

About (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118153576) has the molecular formula C25H21F2N5O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID118153576
Molecular FormulaC25H21F2N5O2S
Molecular Weight493.54 g/mol
Exact Mass493.14
IUPAC Name(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESO=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCSCC4)nc3)cn21
InChIInChI=1S/C25H21F2N5O2S/c26-24(27)34-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-35-10-8-31/h1-6,12-14,18,24H,7-11H2/t18-/m1/s1
InChIKeyYVEUNQUBSXOQQB-GOSISDBHSA-N
XLogP4.66
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118138883
3-[2-(difluoromethoxy)phenyl]-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 122619521
(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153316
(3R)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one;(3S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 160803491
(3S,5S)-3-[2-(difluoromethoxy)phenyl]-11-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153587
4-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
CID 118153321
4-[5-[(3R,5S)-3-[2-(difluoromethoxy)phenyl]-5-hydroxy-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]piperazin-2-one
CID 118153330
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153425
tert-butyl N-[3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-oxo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]-2-pyridinyl]propyl]-N-propylcarbamate
CID 139503793
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118142501
5-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
CID 121266790
1-[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]azepan-4-ol
CID 122622419

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118153576) is (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is O=C1C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3cnc(N4CCSCC4)nc3)cn21.
What is the InChIKey of (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is YVEUNQUBSXOQQB-GOSISDBHSA-N. The full InChI is InChI=1S/C25H21F2N5O2S/c26-24(27)34-20-4-2-1-3-17(20)18-11-19(33)22-23(18)32-14-15(5-6-21(32)30-22)16-12-28-25(29-13-16)31-7-9-35-10-8-31/h1-6,12-14,18,24H,7-11H2/t18-/m1/s1.
What are the key properties of (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
(3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 493.54 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(difluoromethoxy)phenyl]-11-(2-thiomorpholin-4-ylpyrimidin-5-yl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118153576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).