3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O4S — CID 155830494

IUPAC3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4ccsc4)CC3)CC2)nc1
InChIInChI=1S/C18H24N4S.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1-2,7-8,13,15H,3-6,9-12,14H2;2*(H,6,7)
InChIKeyCBTJFFHLLAFMLA-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.69
Rot. Bonds3

About 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830494) has the molecular formula C22H26F6N4O4S and a molecular weight of 556.53 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830494
Molecular FormulaC22H26F6N4O4S
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC Name3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4ccsc4)CC3)CC2)nc1
InChIInChI=1S/C18H24N4S.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1-2,7-8,13,15H,3-6,9-12,14H2;2*(H,6,7)
InChIKeyCBTJFFHLLAFMLA-UHFFFAOYSA-N
XLogP4.69
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(5-Fluoropyrimidin-2-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746955
8-Pyrimidin-2-yl-4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742938
2-(5-Fluoropyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745154
2-(5-Ethylpyrimidin-2-yl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118745458
4-(5-Fluoropyrimidin-2-yl)-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746946
2-[4-(2-Thiophen-3-ylethyl)piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154890304
11-Pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824582
3-(4-Morpholin-4-ylpyrimidin-2-yl)-4-(thiophen-3-ylmethyl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155827817
9-Pyrimidin-2-yl-4-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155827996
[8-(5-Fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828247
2-Pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828411
6,6-Difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829064

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155830494) is 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(Cc4ccsc4)CC3)CC2)nc1.
What is the InChIKey of 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CBTJFFHLLAFMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1-2,7-8,13,15H,3-6,9-12,14H2;2*(H,6,7).
What are the key properties of 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).