(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 171694199

IUPAC(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-21(12-15-6-3-9-23-15)16-13-22(18-19-7-4-8-20-18)11-14-5-2-10-24-17(14)16;3-2(4,5)1(6)7/h3-4,6-9,14,16-17H,2,5,10-13H2,1H3;(H,6,7)/t14-,16+,17-;/m0./s1
InChIKeyFSXRXEHLYTTWMD-XAUMKULISA-N
MW442.44 g/mol
LogP2.82
Rot. Bonds4

About (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid

(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 171694199) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
PubChem CID171694199
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN(Cc1ccco1)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O2.C2HF3O2/c1-21(12-15-6-3-9-23-15)16-13-22(18-19-7-4-8-20-18)11-14-5-2-10-24-17(14)16;3-2(4,5)1(6)7/h3-4,6-9,14,16-17H,2,5,10-13H2,1H3;(H,6,7)/t14-,16+,17-;/m0./s1
InChIKeyFSXRXEHLYTTWMD-XAUMKULISA-N
XLogP2.82
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023606
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
(4aS,8R,8aS)-6-(furan-2-ylmethyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023604
(3R,3aS,7aR)-N-(furan-2-ylmethyl)-N-methyl-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97460479
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379863
(4aS,8R,8aS)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97379872
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379870
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364581
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827997
(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
(3S,3aS,7aR)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155854697

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid (CID 171694199) is (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid is CN(Cc1ccco1)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FSXRXEHLYTTWMD-XAUMKULISA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-21(12-15-6-3-9-23-15)16-13-22(18-19-7-4-8-20-18)11-14-5-2-10-24-17(14)16;3-2(4,5)1(6)7/h3-4,6-9,14,16-17H,2,5,10-13H2,1H3;(H,6,7)/t14-,16+,17-;/m0./s1.
What are the key properties of (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid?
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).