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

C18H21F3N6O3 — CID 171693755

IUPAC7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);(H,6,7)
InChIKeyYHJUXQAVGNHYMP-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.06
Rot. Bonds3

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

7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 171693755) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;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;2,2,2-trifluoroacetic acid
PubChem CID171693755
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);(H,6,7)
InChIKeyYHJUXQAVGNHYMP-UHFFFAOYSA-N
XLogP2.06
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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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
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394673
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97394674
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818294
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98818295
N-(5-fluoropyrimidin-2-yl)-7-pyrimidin-4-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131656894
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
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

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;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;2,2,2-trifluoroacetic acid (CID 171693755) is 7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;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;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;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC(Nc4cnccn4)CO3)C2)nc1.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;2,2,2-trifluoroacetic acid?
The InChIKey is YHJUXQAVGNHYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/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;3-2(4,5)1(6)7/h3-4,7-9,13H,2,5-6,10-11H2,1H3,(H,18,21);(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;2,2,2-trifluoroacetic acid?
7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).