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)

C21H24F6N6O5 — CID 155847962

IUPACN-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CC3(CCC(CNc4ncccn4)CO3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-13-3-4-15(22-21-13)23-11-17(12-23)6-5-14(10-24-17)9-20-16-18-7-2-8-19-16;2*3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19,20);2*(H,6,7)
InChIKeyXTLMTBBNPHHJKB-UHFFFAOYSA-N
MW554.45 g/mol
LogP2.94
Rot. Bonds4

About 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)

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) (PubChem CID 155847962) has the molecular formula C21H24F6N6O5 and a molecular weight of 554.45 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847962
Molecular FormulaC21H24F6N6O5
Molecular Weight554.45 g/mol
Exact Mass554.17
IUPAC NameN-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(N2CC3(CCC(CNc4ncccn4)CO3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.2C2HF3O2/c1-13-3-4-15(22-21-13)23-11-17(12-23)6-5-14(10-24-17)9-20-16-18-7-2-8-19-16;2*3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19,20);2*(H,6,7)
InChIKeyXTLMTBBNPHHJKB-UHFFFAOYSA-N
XLogP2.94
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Related Compounds

(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155847058
2-(6-methylpyridazin-3-yl)-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155836701
(4-methyl-1,3-oxazol-5-yl)-[(7R)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124809714
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7S)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124834860
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
CID 131640546
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
N-[[(7R)-2-(oxan-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124808874
N-[[(7R)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124815703
6-methyl-N-[[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyridazin-3-amine;2,2,2-trifluoroacetic acid
CID 155841330
N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 131645655
N-[[(7S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779919
N-[[2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155836183

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccc(N2CC3(CCC(CNc4ncccn4)CO3)C2)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is XTLMTBBNPHHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.2C2HF3O2/c1-13-3-4-15(22-21-13)23-11-17(12-23)6-5-14(10-24-17)9-20-16-18-7-2-8-19-16;2*3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,19,20);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 554.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155847962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).