N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H28F6N6O5 — CID 155844273

IUPACN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-14-8-16(23(2)22-14)10-24-12-18(13-24)5-4-15(11-25-18)9-21-17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h3,6-8,15H,4-5,9-13H2,1-2H3,(H,19,20,21);2*(H,6,7)
InChIKeyXFQLJNBAAUVLSB-UHFFFAOYSA-N
MW570.49 g/mol
LogP2.88
Rot. Bonds5

About N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844273) has the molecular formula C22H28F6N6O5 and a molecular weight of 570.49 g/mol. Its IUPAC name is N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844273
Molecular FormulaC22H28F6N6O5
Molecular Weight570.49 g/mol
Exact Mass570.20
IUPAC NameN-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.2C2HF3O2/c1-14-8-16(23(2)22-14)10-24-12-18(13-24)5-4-15(11-25-18)9-21-17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h3,6-8,15H,4-5,9-13H2,1-2H3,(H,19,20,21);2*(H,6,7)
InChIKeyXFQLJNBAAUVLSB-UHFFFAOYSA-N
XLogP2.88
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743755
8-[(1,5-dimethylpyrazol-3-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743754
8-(1H-pyrazol-5-ylmethyl)-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743756
(2-Ethyl-5-methylpyrazol-3-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155826324
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155832549
2-[(2,5-Dimethylpyrazol-3-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155834036
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155839819
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155846488
N-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847962
2-[(1-Ethylpyrazol-4-yl)methyl]-8-[2-(4-methylpyrimidin-2-yl)oxyethyl]-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155855933
N-[2-[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155862473
5-methyl-6-(7-methyl-6-oxa-9-azaspiro[4.5]decan-9-yl)-N-[1-(1-methylpyrazol-3-yl)ethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 167969223

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155844273) is N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)n(C)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XFQLJNBAAUVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.2C2HF3O2/c1-14-8-16(23(2)22-14)10-24-12-18(13-24)5-4-15(11-25-18)9-21-17-19-6-3-7-20-17;2*3-2(4,5)1(6)7/h3,6-8,15H,4-5,9-13H2,1-2H3,(H,19,20,21);2*(H,6,7).
What are the key properties of N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).