N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

C22H28F6N6O5 — CID 155868925

IUPACN-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(c1ncccn1)C1COC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3;2*(H,6,7)
InChIKeyIYBPWAHJCLUZHL-UHFFFAOYSA-N
MW570.49 g/mol
LogP2.74
Rot. Bonds4

About N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868925) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155868925
Molecular FormulaC22H28F6N6O5
Molecular Weight570.49 g/mol
Exact Mass570.20
IUPAC NameN-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(c1ncccn1)C1COC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3;2*(H,6,7)
InChIKeyIYBPWAHJCLUZHL-UHFFFAOYSA-N
XLogP2.74
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745915
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746398
N-[[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-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 127021673
(4aR,7aS)-6-[(1-methylpyrazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127022871
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371822
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813695
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813696
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660203
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
(5R,9R)-2-pyrimidin-2-yl-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155824441

Frequently Asked Questions

What is the IUPAC name of N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155868925) is N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is CN(c1ncccn1)C1COC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IYBPWAHJCLUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-22-11-15(10-21-22)12-24-8-3-5-18(14-24)9-16(13-25-18)23(2)17-19-6-4-7-20-17;2*3-2(4,5)1(6)7/h4,6-7,10-11,16H,3,5,8-9,12-14H2,1-2H3;2*(H,6,7).
What are the key properties of N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)?
N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).