N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid

C19H27F3N4O2 — CID 127022887

IUPACN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4.C2HF3O2/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3,8-9,13-16H,2,4-7,10-12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyOYDONTLYHDHMNI-YJUBXGJFSA-N
MW400.45 g/mol
LogP3.06
Rot. Bonds4

About N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid

N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022887) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
PubChem CID127022887
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC NameN-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
SMILESCN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4.C2HF3O2/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3,8-9,13-16H,2,4-7,10-12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyOYDONTLYHDHMNI-YJUBXGJFSA-N
XLogP3.06
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid (CID 127022887) is N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid is CN(C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid?
The InChIKey is OYDONTLYHDHMNI-YJUBXGJFSA-N. The full InChI is InChI=1S/C17H26N4.C2HF3O2/c1-20(15-6-7-15)10-13-4-2-5-14-11-21(12-16(13)14)17-18-8-3-9-19-17;3-2(4,5)1(6)7/h3,8-9,13-16H,2,4-7,10-12H2,1H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid?
N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid has a molecular weight of 400.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).