[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate

C25H27F3N6O4S2 — CID 87302460

IUPAC[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccnc(=S)[nH]4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C25H27F3N6O4S2/c1-24(2)12-17-19(20(35)32-24)40-23(34(17)38-21(36)25(26,27)28)33-8-9-37-13-16(33)11-14-4-3-5-15(10-14)30-18-6-7-29-22(39)31-18/h3-7,10,16,23H,8-9,11-13H2,1-2H3,(H,32,35)(H2,29,30,31,39)
InChIKeyAROWYTFXIAJDCJ-UHFFFAOYSA-N
MW596.66 g/mol
LogP3.99
Rot. Bonds6

About [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate

[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87302460) has the molecular formula C25H27F3N6O4S2 and a molecular weight of 596.66 g/mol. Its IUPAC name is [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87302460
Molecular FormulaC25H27F3N6O4S2
Molecular Weight596.66 g/mol
Exact Mass596.15
IUPAC Name[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccnc(=S)[nH]4)c3)N2OC(=O)C(F)(F)F)C(=O)N1
InChIInChI=1S/C25H27F3N6O4S2/c1-24(2)12-17-19(20(35)32-24)40-23(34(17)38-21(36)25(26,27)28)33-8-9-37-13-16(33)11-14-4-3-5-15(10-14)30-18-6-7-29-22(39)31-18/h3-7,10,16,23H,8-9,11-13H2,1-2H3,(H,32,35)(H2,29,30,31,39)
InChIKeyAROWYTFXIAJDCJ-UHFFFAOYSA-N
XLogP3.99
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate 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 [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate (CID 87302460) is [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate is CC1(C)CC2=C(SC(N3CCOCC3Cc3cccc(Nc4ccnc(=S)[nH]4)c3)N2OC(=O)C(F)(F)F)C(=O)N1.
What is the InChIKey of [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is AROWYTFXIAJDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4S2/c1-24(2)12-17-19(20(35)32-24)40-23(34(17)38-21(36)25(26,27)28)33-8-9-37-13-16(33)11-14-4-3-5-15(10-14)30-18-6-7-29-22(39)31-18/h3-7,10,16,23H,8-9,11-13H2,1-2H3,(H,32,35)(H2,29,30,31,39).
What are the key properties of [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate?
[6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 596.66 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-dimethyl-4-oxo-2-[3-[[3-[(2-sulfanylidene-1H-pyrimidin-6-yl)amino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-2H-[1,3]thiazolo[5,4-c]pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87302460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).