[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C21H27F6N5O6 — CID 155850159

IUPAC[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)[C@H]2C[C@@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17;2*3-2(4,5)1(6)7/h2,4-5,13-15H,3,6-12H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyLJVYDNNOWYGCAC-ALGQTRDQSA-N
MW559.46 g/mol
LogP1.50
Rot. Bonds2

About [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850159) has the molecular formula C21H27F6N5O6 and a molecular weight of 559.46 g/mol. Its IUPAC name is [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850159
Molecular FormulaC21H27F6N5O6
Molecular Weight559.46 g/mol
Exact Mass559.19
IUPAC Name[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)[C@H]2C[C@@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.2C2HF3O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17;2*3-2(4,5)1(6)7/h2,4-5,13-15H,3,6-12H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1
InChIKeyLJVYDNNOWYGCAC-ALGQTRDQSA-N
XLogP1.50
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155850159) is [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)[C@H]2C[C@@H]3CCN(c4ncccn4)C[C@@H]3O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LJVYDNNOWYGCAC-ALGQTRDQSA-N. The full InChI is InChI=1S/C17H25N5O2.2C2HF3O2/c1-20-7-9-21(10-8-20)16(23)14-11-13-3-6-22(12-15(13)24-14)17-18-4-2-5-19-17;2*3-2(4,5)1(6)7/h2,4-5,13-15H,3,6-12H2,1H3;2*(H,6,7)/t13-,14+,15-;;/m0../s1.
What are the key properties of [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aR)-6-pyrimidin-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).