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

C24H26F9N5O7 — CID 127022515

IUPACN-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-3-14(9-19-5-1)11-23-8-4-15-13-24-17(16(15)12-23)10-22-18-20-6-2-7-21-18;3*3-2(4,5)1(6)7/h1-3,5-7,9,15-17H,4,8,10-13H2,(H,20,21,22);3*(H,6,7)/t15-,16-,17+;;;/m0.../s1
InChIKeyFAXOCRQWDKODJC-GQYSRMNPSA-N
MW667.48 g/mol
LogP3.72
Rot. Bonds5

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

N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022515) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022515
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC NameN-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-3-14(9-19-5-1)11-23-8-4-15-13-24-17(16(15)12-23)10-22-18-20-6-2-7-21-18;3*3-2(4,5)1(6)7/h1-3,5-7,9,15-17H,4,8,10-13H2,(H,20,21,22);3*(H,6,7)/t15-,16-,17+;;;/m0.../s1
InChIKeyFAXOCRQWDKODJC-GQYSRMNPSA-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-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 127022515) is N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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.c1cnc(NC[C@H]2OC[C@@H]3CCN(Cc4cccnc4)C[C@@H]32)nc1.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is FAXOCRQWDKODJC-GQYSRMNPSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c1-3-14(9-19-5-1)11-23-8-4-15-13-24-17(16(15)12-23)10-22-18-20-6-2-7-21-18;3*3-2(4,5)1(6)7/h1-3,5-7,9,15-17H,4,8,10-13H2,(H,20,21,22);3*(H,6,7)/t15-,16-,17+;;;/m0.../s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?
N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-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-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).