8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H25F7N6O5 — CID 155829682

IUPAC8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN6O.2C2HF3O2/c1-26-12-15-9-18(13-25(15)17-20-5-2-6-21-17)3-7-24(8-4-18)16-22-10-14(19)11-23-16;2*3-2(4,5)1(6)7/h2,5-6,10-11,15H,3-4,7-9,12-13H2,1H3;2*(H,6,7)
InChIKeyKASHCEUOGGWNMV-UHFFFAOYSA-N
MW586.47 g/mol
LogP3.18
Rot. Bonds4

About 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829682) has the molecular formula C22H25F7N6O5 and a molecular weight of 586.47 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829682
Molecular FormulaC22H25F7N6O5
Molecular Weight586.47 g/mol
Exact Mass586.18
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN6O.2C2HF3O2/c1-26-12-15-9-18(13-25(15)17-20-5-2-6-21-17)3-7-24(8-4-18)16-22-10-14(19)11-23-16;2*3-2(4,5)1(6)7/h2,5-6,10-11,15H,3-4,7-9,12-13H2,1H3;2*(H,6,7)
InChIKeyKASHCEUOGGWNMV-UHFFFAOYSA-N
XLogP3.18
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118746394
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-Cyclopropylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743445
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
8-Ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743453
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155829682) is 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCC1CC2(CCN(c3ncc(F)cn3)CC2)CN1c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KASHCEUOGGWNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O.2C2HF3O2/c1-26-12-15-9-18(13-25(15)17-20-5-2-6-21-17)3-7-24(8-4-18)16-22-10-14(19)11-23-16;2*3-2(4,5)1(6)7/h2,5-6,10-11,15H,3-4,7-9,12-13H2,1H3;2*(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).