1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone

C28H36N6O4 — CID 166549939

IUPAC1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCC5CN(C(C)=O)C5)c4cn3)n2)C[C@H]1O
InChIInChI=1S/C28H36N6O4/c1-17(2)20-5-6-24(38-16-19-13-34(14-19)18(3)35)22-12-30-27(11-21(20)22)31-26-7-9-29-28(32-26)33-10-8-25(37-4)23(36)15-33/h5-7,9,11-12,17,19,23,25,36H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t23-,25+/m1/s1
InChIKeyMLJNFWGLWHOYDP-NOZRDPDXSA-N
MW520.63 g/mol
LogP3.33
Rot. Bonds8

About 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone

1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone (PubChem CID 166549939) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
PubChem CID166549939
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Name1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCC5CN(C(C)=O)C5)c4cn3)n2)C[C@H]1O
InChIInChI=1S/C28H36N6O4/c1-17(2)20-5-6-24(38-16-19-13-34(14-19)18(3)35)22-12-30-27(11-21(20)22)31-26-7-9-29-28(32-26)33-10-8-25(37-4)23(36)15-33/h5-7,9,11-12,17,19,23,25,36H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t23-,25+/m1/s1
InChIKeyMLJNFWGLWHOYDP-NOZRDPDXSA-N
XLogP3.33
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
CID 166549902
1-[3-[(1R)-1-[[6-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]oxy]ethyl]azetidin-1-yl]ethanone
CID 166550063
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156802262
(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570
1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
CID 166550029
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 166546561
1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
CID 166550030
(5S)-5-[[3-[[2-[(3R,4S)-3-fluoro-4-hydroxy-4-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]-1-methylpyrrolidin-2-one
CID 166549833
2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
CID 166546709
2-[(3S,4R)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
CID 166546996
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
CID 170048998
N-[2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yl-8-[2-(1,2,4-triazol-4-yl)ethoxy]isoquinolin-3-amine
CID 166549861

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone (CID 166549939) is 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone is CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCC5CN(C(C)=O)C5)c4cn3)n2)C[C@H]1O.
What is the InChIKey of 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone?
The InChIKey is MLJNFWGLWHOYDP-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-17(2)20-5-6-24(38-16-19-13-34(14-19)18(3)35)22-12-30-27(11-21(20)22)31-26-7-9-29-28(32-26)33-10-8-25(37-4)23(36)15-33/h5-7,9,11-12,17,19,23,25,36H,8,10,13-16H2,1-4H3,(H,29,30,31,32)/t23-,25+/m1/s1.
What are the key properties of 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone?
1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone has a molecular weight of 520.63 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166549939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).