4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol

C27H36N6O2S — CID 156802262

IUPAC4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCOC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CSC)C5)c4cn3)n2)CC1O
InChIInChI=1S/C27H36N6O2S/c1-17(2)19-5-6-22(33-13-18(14-33)16-36-4)21-12-29-26(11-20(19)21)30-25-7-9-28-27(31-25)32-10-8-24(35-3)23(34)15-32/h5-7,9,11-12,17-18,23-24,34H,8,10,13-16H2,1-4H3,(H,28,29,30,31)
InChIKeyYDSAJFIDMWCDIU-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.28
Rot. Bonds8

About 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol

4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 156802262) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
PubChem CID156802262
Molecular FormulaC27H36N6O2S
Molecular Weight508.69 g/mol
Exact Mass508.26
IUPAC Name4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCOC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CSC)C5)c4cn3)n2)CC1O
InChIInChI=1S/C27H36N6O2S/c1-17(2)19-5-6-22(33-13-18(14-33)16-36-4)21-12-29-26(11-20(19)21)30-25-7-9-28-27(31-25)32-10-8-24(35-3)23(34)15-32/h5-7,9,11-12,17-18,23-24,34H,8,10,13-16H2,1-4H3,(H,28,29,30,31)
InChIKeyYDSAJFIDMWCDIU-UHFFFAOYSA-N
XLogP4.28
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(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-[[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
(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
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
(3R,4S)-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156549864
(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156549911
(3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550619
N-[2-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-8-[3-(ethylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156802306
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
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-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide
CID 170048988
(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
CID 156550597

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of 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) is 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is COC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CSC)C5)c4cn3)n2)CC1O.
What is the InChIKey of 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is YDSAJFIDMWCDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2S/c1-17(2)19-5-6-22(33-13-18(14-33)16-36-4)21-12-29-26(11-20(19)21)30-25-7-9-28-27(31-25)32-10-8-24(35-3)23(34)15-32/h5-7,9,11-12,17-18,23-24,34H,8,10,13-16H2,1-4H3,(H,28,29,30,31).
What are the key properties of 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 508.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 156802262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).