N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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)

C25H28F9N5O7 — CID 127022514

IUPACN-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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)
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.3C2HF3O2/c1-14-4-2-5-16(23-14)12-24-9-6-17-15(11-24)13-25-18(17)10-22-19-20-7-3-8-21-19;3*3-2(4,5)1(6)7/h2-5,7-8,15,17-18H,6,9-13H2,1H3,(H,20,21,22);3*(H,6,7)/t15-,17-,18+;;;/m1.../s1
InChIKeyBPCJGJMEPYBHRN-MPOLOLFUSA-N
MW681.51 g/mol
LogP4.03
Rot. Bonds5

About N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 127022514) has the molecular formula C25H28F9N5O7 and a molecular weight of 681.51 g/mol. Its IUPAC name is N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 CID127022514
Molecular FormulaC25H28F9N5O7
Molecular Weight681.51 g/mol
Exact Mass681.18
IUPAC NameN-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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)
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.3C2HF3O2/c1-14-4-2-5-16(23-14)12-24-9-6-17-15(11-24)13-25-18(17)10-22-19-20-7-3-8-21-19;3*3-2(4,5)1(6)7/h2-5,7-8,15,17-18H,6,9-13H2,1H3,(H,20,21,22);3*(H,6,7)/t15-,17-,18+;;;/m1.../s1
InChIKeyBPCJGJMEPYBHRN-MPOLOLFUSA-N
XLogP4.03
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.51
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 127022514) is N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CNc3ncccn3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 BPCJGJMEPYBHRN-MPOLOLFUSA-N. The full InChI is InChI=1S/C19H25N5O.3C2HF3O2/c1-14-4-2-5-16(23-14)12-24-9-6-17-15(11-24)13-25-18(17)10-22-19-20-7-3-8-21-19;3*3-2(4,5)1(6)7/h2-5,7-8,15,17-18H,6,9-13H2,1H3,(H,20,21,22);3*(H,6,7)/t15-,17-,18+;;;/m1.../s1.
What are the key properties of N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 681.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-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 127022514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).