(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C19H20ClN5O — CID 162518223

IUPAC(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@@H](CNc1ncnc2c(Cl)nccc12)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20ClN5O/c20-18-17-16(5-7-21-18)19(24-12-23-17)22-9-15(26)11-25-8-6-13-3-1-2-4-14(13)10-25/h1-5,7,12,15,26H,6,8-11H2,(H,22,23,24)/t15-/m0/s1
InChIKeyGTAYHMYILYCQJW-HNNXBMFYSA-N
MW369.86 g/mol
LogP2.51
Rot. Bonds5

About (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 162518223) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID162518223
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@@H](CNc1ncnc2c(Cl)nccc12)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20ClN5O/c20-18-17-16(5-7-21-18)19(24-12-23-17)22-9-15(26)11-25-8-6-13-3-1-2-4-14(13)10-25/h1-5,7,12,15,26H,6,8-11H2,(H,22,23,24)/t15-/m0/s1
InChIKeyGTAYHMYILYCQJW-HNNXBMFYSA-N
XLogP2.51
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[4-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 162518255
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[7-(oxetan-3-ylamino)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]propan-2-ol
CID 162518267
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
(2S)-1-[(6-chloropyrazin-2-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 96528543
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4-methoxypyrimidin-2-yl)amino]propan-2-ol
CID 32806067
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898239
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
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(methylamino)purin-7-yl]propan-2-ol
CID 95770668
5-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyrazine-2-carbonitrile
CID 133290981
3-chloro-2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]benzonitrile
CID 133351346
3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
CID 94102555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 162518223) is (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is O[C@@H](CNc1ncnc2c(Cl)nccc12)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is GTAYHMYILYCQJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c20-18-17-16(5-7-21-18)19(24-12-23-17)22-9-15(26)11-25-8-6-13-3-1-2-4-14(13)10-25/h1-5,7,12,15,26H,6,8-11H2,(H,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 369.86 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 162518223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).