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

C24H31N7O3 — CID 166898239

IUPAC1-[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
SMILESCC(=O)N1CCC(Nc2ncnc3c(NC[C@@H](O)CN4CCc5ccccc5C4)noc23)CC1
InChIInChI=1S/C24H31N7O3/c1-16(32)31-10-7-19(8-11-31)28-24-22-21(26-15-27-24)23(29-34-22)25-12-20(33)14-30-9-6-17-4-2-3-5-18(17)13-30/h2-5,15,19-20,33H,6-14H2,1H3,(H,25,29)(H,26,27,28)/t20-/m1/s1
InChIKeyHXRVWVCSPXRWSF-HXUWFJFHSA-N
MW465.56 g/mol
LogP1.87
Rot. Bonds7

About 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

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 (PubChem CID 166898239) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID166898239
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name1-[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
SMILESCC(=O)N1CCC(Nc2ncnc3c(NC[C@@H](O)CN4CCc5ccccc5C4)noc23)CC1
InChIInChI=1S/C24H31N7O3/c1-16(32)31-10-7-19(8-11-31)28-24-22-21(26-15-27-24)23(29-34-22)25-12-20(33)14-30-9-6-17-4-2-3-5-18(17)13-30/h2-5,15,19-20,33H,6-14H2,1H3,(H,25,29)(H,26,27,28)/t20-/m1/s1
InChIKeyHXRVWVCSPXRWSF-HXUWFJFHSA-N
XLogP1.87
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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-[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
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
1-[4-[[3-[[(2R)-3-amino-2-hydroxypropyl]amino]-[1,2]oxazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898238
1-[4-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-fluoro-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898010
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-(trifluoromethyl)-1H-pyrazolo[4,3-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518328
1-[4-[[3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-4-(trifluoromethyl)-1H-pyrazolo[5,4-c]pyridin-7-yl]amino]piperidin-1-yl]ethanone
CID 166898007
1-[4-[[3-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]ethanone
CID 162518256
(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
1-[4-[[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]pyrido[3,4-d]pyrimidin-8-yl]amino]piperidin-1-yl]ethanone
CID 166898141
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methylpyrimidine-4-carboxamide
CID 130214978
6-(1-acetylpiperidin-4-yl)oxy-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 123459655
(2S)-1-[(8-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 162518223

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(Nc2ncnc3c(NC[C@@H](O)CN4CCc5ccccc5C4)noc23)CC1.
What is the InChIKey of 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?
The InChIKey is HXRVWVCSPXRWSF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-16(32)31-10-7-19(8-11-31)28-24-22-21(26-15-27-24)23(29-34-22)25-12-20(33)14-30-9-6-17-4-2-3-5-18(17)13-30/h2-5,15,19-20,33H,6-14H2,1H3,(H,25,29)(H,26,27,28)/t20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 465.56 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166898239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).