9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H33F6N5O6 — CID 155838357

IUPAC9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCCC3(CC(CN4CCN(C)CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.2C2HF3O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyPKSFONZHUWKQAJ-UHFFFAOYSA-N
MW589.53 g/mol
LogP2.37
Rot. Bonds4

About 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838357) has the molecular formula C23H33F6N5O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838357
Molecular FormulaC23H33F6N5O6
Molecular Weight589.53 g/mol
Exact Mass589.23
IUPAC Name9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(N2CCCC3(CC(CN4CCN(C)CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N5O2.2C2HF3O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyPKSFONZHUWKQAJ-UHFFFAOYSA-N
XLogP2.37
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 118745535
4-[7-(6-Methoxypyrimidin-4-yl)-7-azaspiro[3.5]nonan-2-yl]morpholine;2,2,2-trifluoroacetic acid
CID 118742200
3-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744835
8-(6-Methoxypyrimidin-4-yl)-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745534
4-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 127022987
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155825142
1-[[2-(6-Methoxypyrimidin-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155826088
9-(6-Methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866
4-(2-Methoxyethyl)-8-(6-methoxypyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827144
2-(2-Methoxyethyl)-3-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830222
1-[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 155833207
2-[[6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155835329

Frequently Asked Questions

What is the IUPAC name of 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155838357) is 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COc1cc(N2CCCC3(CC(CN4CCN(C)CC4)CO3)C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PKSFONZHUWKQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.2C2HF3O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17;2*3-2(4,5)1(6)7/h10,15-16H,3-9,11-14H2,1-2H3;2*(H,6,7).
What are the key properties of 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.53 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).