(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H23F3N6O4 — CID 155847058

IUPAC(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-13-7-22-15(9-21-13)16(25)24-11-18(12-24)4-3-14(10-26-18)8-23-17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,19,20,23);(H,6,7)
InChIKeyGYQWXUYUKOOOHW-UHFFFAOYSA-N
MW468.44 g/mol
LogP1.94
Rot. Bonds4

About (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155847058) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155847058
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O2.C2HF3O2/c1-13-7-22-15(9-21-13)16(25)24-11-18(12-24)4-3-14(10-26-18)8-23-17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,19,20,23);(H,6,7)
InChIKeyGYQWXUYUKOOOHW-UHFFFAOYSA-N
XLogP1.94
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847962
(4-methyl-1,3-oxazol-5-yl)-[(7R)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124809714
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7S)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124834860
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
CID 131640546
N-[[(7S)-2-(pyridine-2-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124783221
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
N-[[(7R)-2-(oxan-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124808874
[(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837382
N-[[(7R)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124815703
(3-ethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)-(5-methylpyrazin-2-yl)methanone
CID 134074893
(5-methylpyrazin-2-yl)-[(3R,5R)-3-(pyridin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489283
N-[[(7S)-2-(2-methyl-1,3-thiazole-4-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124808651

Frequently Asked Questions

What is the IUPAC name of (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155847058) is (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2CC3(CCC(CNc4ncccn4)CO3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GYQWXUYUKOOOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.C2HF3O2/c1-13-7-22-15(9-21-13)16(25)24-11-18(12-24)4-3-14(10-26-18)8-23-17-19-5-2-6-20-17;3-2(4,5)1(6)7/h2,5-7,9,14H,3-4,8,10-12H2,1H3,(H,19,20,23);(H,6,7).
What are the key properties of (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?
(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).