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

C23H26F6N4O5 — CID 127021656

IUPACN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1
InChIInChI=1S/C19H24N4O.2C2HF3O2/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22);2*(H,6,7)/t16-,17-,18+;;/m0../s1
InChIKeyVRBWYAWGEKKAOT-BGJJLSANSA-N
MW552.47 g/mol
LogP3.69
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021656) has the molecular formula C23H26F6N4O5 and a molecular weight of 552.47 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021656
Molecular FormulaC23H26F6N4O5
Molecular Weight552.47 g/mol
Exact Mass552.18
IUPAC NameN-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1
InChIInChI=1S/C19H24N4O.2C2HF3O2/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22);2*(H,6,7)/t16-,17-,18+;;/m0../s1
InChIKeyVRBWYAWGEKKAOT-BGJJLSANSA-N
XLogP3.69
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 127021656) is N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@H]3CO[C@H](CNc4ncccn4)[C@H]3C2)cc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VRBWYAWGEKKAOT-BGJJLSANSA-N. The full InChI is InChI=1S/C19H24N4O.2C2HF3O2/c1-2-5-15(6-3-1)12-23-10-7-16-14-24-18(17(16)13-23)11-22-19-20-8-4-9-21-19;2*3-2(4,5)1(6)7/h1-6,8-9,16-18H,7,10-14H2,(H,20,21,22);2*(H,6,7)/t16-,17-,18+;;/m0../s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 552.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).