4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5S — CID 155848282

IUPAC4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-24-13-17-12-22(11-16-3-10-25-14-16)15-19(17)4-8-23(9-5-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2-3,6-7,10,14,17H,4-5,8-9,11-13,15H2,1H3;2*(H,6,7)
InChIKeyVBKRFUBXYMXBDS-UHFFFAOYSA-N
MW586.56 g/mol
LogP4.17
Rot. Bonds5

About 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848282) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848282
Molecular FormulaC23H28F6N4O5S
Molecular Weight586.56 g/mol
Exact Mass586.17
IUPAC Name4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CN(Cc2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4OS.2C2HF3O2/c1-24-13-17-12-22(11-16-3-10-25-14-16)15-19(17)4-8-23(9-5-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2-3,6-7,10,14,17H,4-5,8-9,11-13,15H2,1H3;2*(H,6,7)
InChIKeyVBKRFUBXYMXBDS-UHFFFAOYSA-N
XLogP4.17
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97459745
[2-(Pyrimidin-2-YL)-8-[(thiophen-3-YL)methyl]-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910572
[2-(Pyrimidin-4-YL)-8-(thiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-4-YL]methanol
CID 91910431
N-[[(3S,3aR,7aR)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021498
(3aS,8aR)-2-pyrimidin-2-yl-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid;2,2,2-trifluoroacetic acid
CID 127021909
8-(5-Fluoropyrimidin-2-yl)-4-(methoxymethyl)-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 133139574
11-Pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155824582
[4-(Methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827685
2-Pyrimidin-2-yl-10-(thiophen-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155828411
N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829345
3-Pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155830494

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155848282) is 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CN(Cc2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VBKRFUBXYMXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-24-13-17-12-22(11-16-3-10-25-14-16)15-19(17)4-8-23(9-5-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2-3,6-7,10,14,17H,4-5,8-9,11-13,15H2,1H3;2*(H,6,7).
What are the key properties of 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-8-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).