2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol

C30H41FN6O4S — CID 156538458

IUPAC2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OCCO)C(F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C30H41FN6O4S/c1-5-42(39,40)18-21-16-37(20(21)4)26-7-6-22(19(2)3)23-14-29(33-15-24(23)26)34-28-8-10-32-30(35-28)36-11-9-27(25(31)17-36)41-13-12-38/h6-8,10,14-15,19-21,25,27,38H,5,9,11-13,16-18H2,1-4H3,(H,32,33,34,35)/t20-,21-,25?,27?/m1/s1
InChIKeyYNLWXYCKKRXTTQ-GUAKVGDDSA-N
MW600.76 g/mol
LogP4.08
Rot. Bonds11

About 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol

2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol (PubChem CID 156538458) has the molecular formula C30H41FN6O4S and a molecular weight of 600.76 g/mol. Its IUPAC name is 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
PubChem CID156538458
Molecular FormulaC30H41FN6O4S
Molecular Weight600.76 g/mol
Exact Mass600.29
IUPAC Name2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OCCO)C(F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C30H41FN6O4S/c1-5-42(39,40)18-21-16-37(20(21)4)26-7-6-22(19(2)3)23-14-29(33-15-24(23)26)34-28-8-10-32-30(35-28)36-11-9-27(25(31)17-36)41-13-12-38/h6-8,10,14-15,19-21,25,27,38H,5,9,11-13,16-18H2,1-4H3,(H,32,33,34,35)/t20-,21-,25?,27?/m1/s1
InChIKeyYNLWXYCKKRXTTQ-GUAKVGDDSA-N
XLogP4.08
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.76
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol with MolForge

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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
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550648
CID 174037888
CID 174037888
N-[2-[(3R,4S)-3-fluoro-4-(methylamino)piperidin-1-yl]pyrimidin-4-yl]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-amine
CID 156550635
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
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol;molecular hydrogen
CID 156802209
(2S,4R)-2-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550522
(3S,4R)-3-fluoro-1-[4-[[5-[(2R)-1-hydroxypropan-2-yl]-8-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 156550369
2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate
CID 166547052
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol (CID 156538458) is 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol is CCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(OCCO)C(F)C5)n4)ncc23)[C@@H]1C.
What is the InChIKey of 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
The InChIKey is YNLWXYCKKRXTTQ-GUAKVGDDSA-N. The full InChI is InChI=1S/C30H41FN6O4S/c1-5-42(39,40)18-21-16-37(20(21)4)26-7-6-22(19(2)3)23-14-29(33-15-24(23)26)34-28-8-10-32-30(35-28)36-11-9-27(25(31)17-36)41-13-12-38/h6-8,10,14-15,19-21,25,27,38H,5,9,11-13,16-18H2,1-4H3,(H,32,33,34,35)/t20-,21-,25?,27?/m1/s1.
What are the key properties of 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol?
2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol has a molecular weight of 600.76 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol is sourced from PubChem (CID 156538458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).