N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

C21H26F3N5O3 — CID 155857780

IUPACN-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-10-21-18(22-11-15)24-8-6-19(14-24)9-17(13-25-19)23(2)12-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7,10-11,17H,6,8-9,12-14H2,1-2H3;(H,6,7)
InChIKeyNDHYWINOUHPZLF-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.68
Rot. Bonds4

About N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155857780) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155857780
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC NameN-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-10-21-18(22-11-15)24-8-6-19(14-24)9-17(13-25-19)23(2)12-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7,10-11,17H,6,8-9,12-14H2,1-2H3;(H,6,7)
InChIKeyNDHYWINOUHPZLF-UHFFFAOYSA-N
XLogP2.68
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155854784
N,N-dimethyl-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840370
N-methyl-N-(pyridin-3-ylmethyl)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828216
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696569
cyclopropyl-[(3R,5S)-3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 124818809
9-(5-methylpyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155839264
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134074887
(3S,5S)-9-(5-fluoropyrimidin-2-yl)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852021
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155844223
8-(5-ethylpyrimidin-2-yl)-N-(furan-2-ylmethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155840163
[3-[methyl(pyridin-2-ylmethyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-thiophen-3-ylmethanone
CID 134074886
(3R,5R)-N-methyl-7-propylsulfonyl-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778081

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (CID 155857780) is N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC(N(C)Cc4ccccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NDHYWINOUHPZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-15-10-21-18(22-11-15)24-8-6-19(14-24)9-17(13-25-19)23(2)12-16-5-3-4-7-20-16;3-2(4,5)1(6)7/h3-5,7,10-11,17H,6,8-9,12-14H2,1-2H3;(H,6,7).
What are the key properties of N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-(5-methylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).