(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C16H19ClN4O — CID 96528543

IUPAC(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@@H](CNc1cncc(Cl)n1)CN1CCc2ccccc2C1
InChIInChI=1S/C16H19ClN4O/c17-15-8-18-9-16(20-15)19-7-14(22)11-21-6-5-12-3-1-2-4-13(12)10-21/h1-4,8-9,14,22H,5-7,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyAPAZHBPMCUIOEL-AWEZNQCLSA-N
MW318.81 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 96528543) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID96528543
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@@H](CNc1cncc(Cl)n1)CN1CCc2ccccc2C1
InChIInChI=1S/C16H19ClN4O/c17-15-8-18-9-16(20-15)19-7-14(22)11-21-6-5-12-3-1-2-4-13(12)10-21/h1-4,8-9,14,22H,5-7,10-11H2,(H,19,20)/t14-/m0/s1
InChIKeyAPAZHBPMCUIOEL-AWEZNQCLSA-N
XLogP1.96
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Related Compounds

5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methoxypyrimidin-2-yl)amino]propan-2-ol
CID 32806067
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]propan-2-ol
CID 133351262
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 133351341
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 96528543) is (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is O[C@@H](CNc1cncc(Cl)n1)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is APAZHBPMCUIOEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-15-8-18-9-16(20-15)19-7-14(22)11-21-6-5-12-3-1-2-4-13(12)10-21/h1-4,8-9,14,22H,5-7,10-11H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 318.81 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 96528543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).