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

C25H26F3N5OS — CID 165100598

IUPAC1-[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
SMILESO=C1NCCN1c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H26F3N5OS/c26-25(27,28)13-19-10-20-21(30-15-31-22(20)35-19)32-7-5-24(14-32)11-17(12-24)9-16-1-3-18(4-2-16)33-8-6-29-23(33)34/h1-4,10,15,17H,5-9,11-14H2,(H,29,34)
InChIKeyYGHKQXIQQVVEKZ-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.17
Rot. Bonds5

About 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

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 (PubChem CID 165100598) has the molecular formula C25H26F3N5OS and a molecular weight of 501.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID165100598
Molecular FormulaC25H26F3N5OS
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Name1-[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
SMILESO=C1NCCN1c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C25H26F3N5OS/c26-25(27,28)13-19-10-20-21(30-15-31-22(20)35-19)32-7-5-24(14-32)11-17(12-24)9-16-1-3-18(4-2-16)33-8-6-29-23(33)34/h1-4,10,15,17H,5-9,11-14H2,(H,29,34)
InChIKeyYGHKQXIQQVVEKZ-UHFFFAOYSA-N
XLogP5.17
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]methyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 165055434
4-[2-[(4-methylsulfonylphenyl)methyl]-6-azaspiro[3.4]octan-6-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 165052276
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
2-[2-fluoro-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
CID 165023540
molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 164998842
4-(2,7-diazaspiro[3.5]nonan-2-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 129286109
4-[2-[7-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]propyl]phenol
CID 134353051
(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-(2-piperazin-1-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 164823932
4-[(5R)-7-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 139315065
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCCN1c1ccc(CC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is YGHKQXIQQVVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5OS/c26-25(27,28)13-19-10-20-21(30-15-31-22(20)35-19)32-7-5-24(14-32)11-17(12-24)9-16-1-3-18(4-2-16)33-8-6-29-23(33)34/h1-4,10,15,17H,5-9,11-14H2,(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 501.58 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165100598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).