N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O7 — CID 127022518

IUPACN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18;3*3-2(4,5)1(6)7/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1
InChIKeyHUPXAVIIXFTXMT-KGOLESJMSA-N
MW667.48 g/mol
LogP3.72
Rot. Bonds5

About N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022518) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022518
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC NameN-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18;3*3-2(4,5)1(6)7/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1
InChIKeyHUPXAVIIXFTXMT-KGOLESJMSA-N
XLogP3.72
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 127022518) is N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CNc3ncccn3)C2)nc1.
What is the InChIKey of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HUPXAVIIXFTXMT-KGOLESJMSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c1-2-6-19-15(4-1)12-23-9-5-16-14(11-23)13-24-17(16)10-22-18-20-7-3-8-21-18;3*3-2(4,5)1(6)7/h1-4,6-8,14,16-17H,5,9-13H2,(H,20,21,22);3*(H,6,7)/t14-,16-,17-;;;/m1.../s1.
What are the key properties of N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3aR,7aR)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).