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

C20H29F3N4O3 — CID 127022459

IUPACN-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-21(15-6-7-15)9-13-4-3-5-14-10-22(11-16(13)14)17-8-18(23-2)20-12-19-17;3-2(4,5)1(6)7/h8,12-16H,3-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyLHRKVWCEQUNCTA-YJUBXGJFSA-N
MW430.47 g/mol
LogP3.07
Rot. Bonds5

About N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid (PubChem CID 127022459) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
PubChem CID127022459
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC NameN-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-21(15-6-7-15)9-13-4-3-5-14-10-22(11-16(13)14)17-8-18(23-2)20-12-19-17;3-2(4,5)1(6)7/h8,12-16H,3-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1
InChIKeyLHRKVWCEQUNCTA-YJUBXGJFSA-N
XLogP3.07
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid (CID 127022459) is N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid is COc1cc(N2C[C@H]3CCC[C@@H](CN(C)C4CC4)[C@H]3C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]-N-methylcyclopropanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LHRKVWCEQUNCTA-YJUBXGJFSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-21(15-6-7-15)9-13-4-3-5-14-10-22(11-16(13)14)17-8-18(23-2)20-12-19-17;3-2(4,5)1(6)7/h8,12-16H,3-7,9-11H2,1-2H3;(H,6,7)/t13-,14+,16+;/m0./s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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 430.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(6-methoxypyrimidin-4-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 127022459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).