pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C19H21F3N6O4 — CID 155846054

IUPACpyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-15(14-10-18-6-7-19-14)23-8-1-3-17(12-23)9-13(11-25-17)22-16-20-4-2-5-21-16;3-2(4,5)1(6)7/h2,4-7,10,13H,1,3,8-9,11-12H2,(H,20,21,22);(H,6,7)
InChIKeyJWVVZDCPBASAJI-UHFFFAOYSA-N
MW454.41 g/mol
LogP1.78
Rot. Bonds3

About pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155846054) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155846054
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Namepyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CC(Nc3ncccn3)CO2)C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-15(14-10-18-6-7-19-14)23-8-1-3-17(12-23)9-13(11-25-17)22-16-20-4-2-5-21-16;3-2(4,5)1(6)7/h2,4-7,10,13H,1,3,8-9,11-12H2,(H,20,21,22);(H,6,7)
InChIKeyJWVVZDCPBASAJI-UHFFFAOYSA-N
XLogP1.78
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,3aR,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 97460464
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide
CID 97950014
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024035
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395511
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395512
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395513
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-(1H-imidazol-5-yl)methanone
CID 97395514
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408931
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408932
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408933
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrazin-2-ylmethanone
CID 97408934
N-[(3R,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]pyrazine-2-carboxamide
CID 98777550

Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155846054) is pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CC(Nc3ncccn3)CO2)C1.
What is the InChIKey of pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JWVVZDCPBASAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-15(14-10-18-6-7-19-14)23-8-1-3-17(12-23)9-13(11-25-17)22-16-20-4-2-5-21-16;3-2(4,5)1(6)7/h2,4-7,10,13H,1,3,8-9,11-12H2,(H,20,21,22);(H,6,7).
What are the key properties of pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?
pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-[3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).