(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

C17H18F3N5 — CID 118912034

IUPAC(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)12-8-22-16(23-9-12)24-13-1-2-14-11(7-13)3-5-25-6-4-21-10-15(14)25/h1-2,7-9,15,21H,3-6,10H2,(H,22,23,24)/t15-/m0/s1
InChIKeyXOQUVJXBYFYYGG-HNNXBMFYSA-N
MW349.36 g/mol
LogP2.74
Rot. Bonds2

About (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912034) has the molecular formula C17H18F3N5 and a molecular weight of 349.36 g/mol. Its IUPAC name is (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912034
Molecular FormulaC17H18F3N5
Molecular Weight349.36 g/mol
Exact Mass349.15
IUPAC Name(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESFC(F)(F)c1cnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1
InChIInChI=1S/C17H18F3N5/c18-17(19,20)12-8-22-16(23-9-12)24-13-1-2-14-11(7-13)3-5-25-6-4-21-10-15(14)25/h1-2,7-9,15,21H,3-6,10H2,(H,22,23,24)/t15-/m0/s1
InChIKeyXOQUVJXBYFYYGG-HNNXBMFYSA-N
XLogP2.74
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine with MolForge

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

Launch Full Analysis

Related Compounds

Jnj-38893777
CID 16742146
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
(4-Trifluoromethylphenyl)-[7-(3-trifluoromethylpyridin-2-yl)-pyrido[3,2-d]pyrimidin-4-yl]amine
CID 10151288
N-(4-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 11554490
2-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine
CID 11584530
(6aR)-4-[(3-fluorophenyl)methyl]-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265627
4-N-(3-methylphenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328329
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyrimidin-5-yl)piperazine-1-carboxamide
CID 11689938
Pyrido[4,3-d]pyrimidine-4,7-diamine,n4-[[2-(trifluoromethyl)phenyl]methyl]-
CID 5328084
N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 138756791
US10266549, Example 309
CID 118905888

Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912034) is (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is FC(F)(F)c1cnc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc1.
What is the InChIKey of (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is XOQUVJXBYFYYGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18F3N5/c18-17(19,20)12-8-22-16(23-9-12)24-13-1-2-14-11(7-13)3-5-25-6-4-21-10-15(14)25/h1-2,7-9,15,21H,3-6,10H2,(H,22,23,24)/t15-/m0/s1.
What are the key properties of (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 349.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).