N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O7 — CID 155839819

IUPACN-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)11-23-13-18(14-23)6-5-15(12-24-18)10-22-17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9,15H,5-6,10-14H2,(H,20,21,22);3*(H,6,7)
InChIKeyIQWJKFYUKHNDPO-UHFFFAOYSA-N
MW667.48 g/mol
LogP3.86
Rot. Bonds5

About N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155839819) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155839819
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC NameN-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)11-23-13-18(14-23)6-5-15(12-24-18)10-22-17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9,15H,5-6,10-14H2,(H,20,21,22);3*(H,6,7)
InChIKeyIQWJKFYUKHNDPO-UHFFFAOYSA-N
XLogP3.86
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-(Pyridin-2-ylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118742930
9-[(1-Methylpyrrol-2-yl)methyl]-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118743468
9-(5-Fluoropyrimidin-2-yl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745751
8-(5-fluoropyrimidin-2-yl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118745837
8-(3-Fluorophenyl)-4-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746446
4-(Pyridin-2-ylmethyl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747033
3-(Methoxymethyl)-8-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747095
N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022514
N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022515
N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022518
(4aS,8R,8aS)-N-pyridin-2-yl-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;tris(2,2,2-trifluoroacetic acid)
CID 127023792
4-N-[(2-methyloxolan-2-yl)methyl]-2-N-[2-(trifluoromethyl)pyridin-4-yl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
CID 89683895

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CNc4ncccn4)CO3)C2)nc1.
What is the InChIKey of N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IQWJKFYUKHNDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c1-2-7-19-16(4-1)11-23-13-18(14-23)6-5-15(12-24-18)10-22-17-20-8-3-9-21-17;3*3-2(4,5)1(6)7/h1-4,7-9,15H,5-6,10-14H2,(H,20,21,22);3*(H,6,7).
What are the key properties of N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).