[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 155862307

IUPAC[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-17(14-3-4-18-12-19-14)21-10-13-2-1-7-24-16(13)15(11-21)20-5-8-23-9-6-20;3-2(4,5)1(6)7/h3-4,12-13,15-16H,1-2,5-11H2;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyFZQIQUBVCOBDHR-KXUOJWSUSA-N
MW446.43 g/mol
LogP1.06
Rot. Bonds2

About [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155862307) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155862307
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-17(14-3-4-18-12-19-14)21-10-13-2-1-7-24-16(13)15(11-21)20-5-8-23-9-6-20;3-2(4,5)1(6)7/h3-4,12-13,15-16H,1-2,5-11H2;(H,6,7)/t13-,15+,16-;/m0./s1
InChIKeyFZQIQUBVCOBDHR-KXUOJWSUSA-N
XLogP1.06
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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
[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828842
[8-(Cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832019
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832684
Pyrimidin-4-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155839147
[3-(Cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839422
[2-(2-Methoxyethyl)-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155846649
[(4aS,8R,8aS)-8-(4-methylpiperazin-1-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847420
[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155869215
2,3,4,4a,5,7,8,8a-Octahydropyrano[3,2-c]pyridin-6-yl-(2-cyclopropylpyrimidin-4-yl)methanone
CID 71914876
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
CID 97084941
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(2-cyclopropylpyrimidin-4-yl)methanone
CID 97084942

Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155862307) is [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccncn1)N1C[C@@H]2CCCO[C@@H]2[C@H](N2CCOCC2)C1.
What is the InChIKey of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FZQIQUBVCOBDHR-KXUOJWSUSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-17(14-3-4-18-12-19-14)21-10-13-2-1-7-24-16(13)15(11-21)20-5-8-23-9-6-20;3-2(4,5)1(6)7/h3-4,12-13,15-16H,1-2,5-11H2;(H,6,7)/t13-,15+,16-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-morpholin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).