2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5S — CID 155836598

IUPAC2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC[C@@H]2CN(C)C[C@@]23CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-21-16(11-25-14)10-24-9-15-8-22(2)12-18(15)4-7-23(13-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyFGXATEBYAGKELJ-AOTNPOKMSA-N
MW587.54 g/mol
LogP3.48
Rot. Bonds5

About 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836598) has the molecular formula C22H27F6N5O5S and a molecular weight of 587.54 g/mol. Its IUPAC name is 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836598
Molecular FormulaC22H27F6N5O5S
Molecular Weight587.54 g/mol
Exact Mass587.16
IUPAC Name2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC[C@@H]2CN(C)C[C@@]23CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5OS.2C2HF3O2/c1-14-21-16(11-25-14)10-24-9-15-8-22(2)12-18(15)4-7-23(13-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3;2*(H,6,7)/t15-,18+;;/m0../s1
InChIKeyFGXATEBYAGKELJ-AOTNPOKMSA-N
XLogP3.48
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155836598) is 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(COC[C@@H]2CN(C)C[C@@]23CCN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FGXATEBYAGKELJ-AOTNPOKMSA-N. The full InChI is InChI=1S/C18H25N5OS.2C2HF3O2/c1-14-21-16(11-25-14)10-24-9-15-8-22(2)12-18(15)4-7-23(13-18)17-19-5-3-6-20-17;2*3-2(4,5)1(6)7/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3;2*(H,6,7)/t15-,18+;;/m0../s1.
What are the key properties of 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(5R,9S)-7-methyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-9-yl]methoxymethyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).