5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one

C23H23F3N6OS — CID 148622826

IUPAC5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CNC3CCC4(C3)CN(c3ncnc5sc(CC(F)(F)F)cc35)C4)cc2[nH]1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)8-15-6-16-19(28-12-29-20(16)34-15)32-10-22(11-32)4-3-14(7-22)27-9-13-1-2-17-18(5-13)31-21(33)30-17/h1-2,5-6,12,14,27H,3-4,7-11H2,(H2,30,31,33)
InChIKeyNGPUGJWOIMPSMI-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.11
Rot. Bonds5

About 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one

5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 148622826) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID148622826
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(CNC3CCC4(C3)CN(c3ncnc5sc(CC(F)(F)F)cc35)C4)cc2[nH]1
InChIInChI=1S/C23H23F3N6OS/c24-23(25,26)8-15-6-16-19(28-12-29-20(16)34-15)32-10-22(11-32)4-3-14(7-22)27-9-13-1-2-17-18(5-13)31-21(33)30-17/h1-2,5-6,12,14,27H,3-4,7-11H2,(H2,30,31,33)
InChIKeyNGPUGJWOIMPSMI-UHFFFAOYSA-N
XLogP4.11
TPSA89.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-amine
CID 162573807
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
N-[(3-fluorophenyl)methyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 142375236
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 152958046
(4R)-N-(pyridazin-4-ylmethyl)-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-amine
CID 135136064
1-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]imidazolidin-2-one
CID 165100598
2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile
CID 147617027
3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
CID 164823939
N-methyl-4-[[[1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]azepan-4-yl]amino]methyl]benzamide
CID 135136048
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165052276

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one (CID 148622826) is 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(CNC3CCC4(C3)CN(c3ncnc5sc(CC(F)(F)F)cc35)C4)cc2[nH]1.
What is the InChIKey of 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is NGPUGJWOIMPSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c24-23(25,26)8-15-6-16-19(28-12-29-20(16)34-15)32-10-22(11-32)4-3-14(7-22)27-9-13-1-2-17-18(5-13)31-21(33)30-17/h1-2,5-6,12,14,27H,3-4,7-11H2,(H2,30,31,33).
What are the key properties of 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one?
5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 488.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 148622826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).