(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

C29H40N6O4S — CID 156550570

IUPAC(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
SMILESCCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](O)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40N6O4S/c1-6-40(37,38)17-20-15-35(19(20)4)24-8-7-21(18(2)3)22-13-28(31-14-23(22)24)32-27-9-11-30-29(33-27)34-12-10-26(39-5)25(36)16-34/h7-9,11,13-14,18-20,25-26,36H,6,10,12,15-17H2,1-5H3,(H,30,31,32,33)/t19-,20-,25-,26+/m1/s1
InChIKeyDAHAOOOLHIDXEQ-JHESGUABSA-N
MW568.74 g/mol
LogP3.74
Rot. Bonds9

About (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

(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 (PubChem CID 156550570) has the molecular formula C29H40N6O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156550570
Molecular FormulaC29H40N6O4S
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC Name(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
SMILESCCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](O)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C29H40N6O4S/c1-6-40(37,38)17-20-15-35(19(20)4)24-8-7-21(18(2)3)22-13-28(31-14-23(22)24)32-27-9-11-30-29(33-27)34-12-10-26(39-5)25(36)16-34/h7-9,11,13-14,18-20,25-26,36H,6,10,12,15-17H2,1-5H3,(H,30,31,32,33)/t19-,20-,25-,26+/m1/s1
InChIKeyDAHAOOOLHIDXEQ-JHESGUABSA-N
XLogP3.74
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

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
(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
(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-[(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
CID 174037888
CID 174037888
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
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
(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
(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
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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCS(=O)(=O)C[C@H]1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@H](OC)[C@H](O)C5)n4)ncc23)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is DAHAOOOLHIDXEQ-JHESGUABSA-N. The full InChI is InChI=1S/C29H40N6O4S/c1-6-40(37,38)17-20-15-35(19(20)4)24-8-7-21(18(2)3)22-13-28(31-14-23(22)24)32-27-9-11-30-29(33-27)34-12-10-26(39-5)25(36)16-34/h7-9,11,13-14,18-20,25-26,36H,6,10,12,15-17H2,1-5H3,(H,30,31,32,33)/t19-,20-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.74 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156550570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).