(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol

C18H22N6O — CID 95770668

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol
SMILESCNc1ncnc2ncn(C[C@@H](O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C18H22N6O/c1-19-17-16-18(21-11-20-17)22-12-24(16)10-15(25)9-23-7-6-13-4-2-3-5-14(13)8-23/h2-5,11-12,15,25H,6-10H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyZDFJZSNNBDVFGV-HNNXBMFYSA-N
MW338.42 g/mol
LogP1.29
Rot. Bonds5

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol (PubChem CID 95770668) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol
PubChem CID95770668
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol
SMILESCNc1ncnc2ncn(C[C@@H](O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C18H22N6O/c1-19-17-16-18(21-11-20-17)22-12-24(16)10-15(25)9-23-7-6-13-4-2-3-5-14(13)8-23/h2-5,11-12,15,25H,6-10H2,1H3,(H,19,20,21)/t15-/m0/s1
InChIKeyZDFJZSNNBDVFGV-HNNXBMFYSA-N
XLogP1.29
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol 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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
(2R)-1-(5,6-difluorobenzimidazol-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 52538537
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518320
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]propan-2-ol
CID 97327110
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,5-dimethylpyrimidin-4-amine
CID 80767214
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-phenylpyrazol-1-yl)propan-2-ol
CID 109411582

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol (CID 95770668) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol is CNc1ncnc2ncn(C[C@@H](O)CN3CCc4ccccc4C3)c12.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol?
The InChIKey is ZDFJZSNNBDVFGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-19-17-16-18(21-11-20-17)22-12-24(16)10-15(25)9-23-7-6-13-4-2-3-5-14(13)8-23/h2-5,11-12,15,25H,6-10H2,1H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol has a molecular weight of 338.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol is sourced from PubChem (CID 95770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).