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

C20H22F6N6O5 — CID 155843852

IUPAC7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.2C2HF3O2/c1-12-7-19-15(20-8-12)22-5-2-16(11-22)6-13(10-23-16)21-14-9-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);2*(H,6,7)
InChIKeyOKCVGTQWOAKROM-UHFFFAOYSA-N
MW540.42 g/mol
LogP2.69
Rot. Bonds3

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

7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843852) has the molecular formula C20H22F6N6O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843852
Molecular FormulaC20H22F6N6O5
Molecular Weight540.42 g/mol
Exact Mass540.16
IUPAC Name7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.2C2HF3O2/c1-12-7-19-15(20-8-12)22-5-2-16(11-22)6-13(10-23-16)21-14-9-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);2*(H,6,7)
InChIKeyOKCVGTQWOAKROM-UHFFFAOYSA-N
XLogP2.69
TPSA150.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(imidazol-1-ylmethyl)-1-[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-5-yl]methyl]piperidin-4-ol
CID 99946688
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-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 127022517
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134075027
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
(5R,9S)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828447
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829383
(5R,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830149
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155830237

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155843852) is 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKCVGTQWOAKROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.2C2HF3O2/c1-12-7-19-15(20-8-12)22-5-2-16(11-22)6-13(10-23-16)21-14-9-17-3-4-18-14;2*3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);2*(H,6,7).
What are the key properties of 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)?
7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).