(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

C28H38N6O3S — CID 156550522

IUPAC(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
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)C[C@@H]4C)n3)cc12
InChIInChI=1S/C28H38N6O3S/c1-17(2)22-6-7-25(34-15-20(19(34)4)16-38(5,36)37)24-14-30-27(13-23(22)24)31-26-8-10-29-28(32-26)33-11-9-21(35)12-18(33)3/h6-8,10,13-14,17-21,35H,9,11-12,15-16H2,1-5H3,(H,29,30,31,32)/t18-,19+,20+,21+/m0/s1
InChIKeyYUXIJNJAUSUBDM-DOIPELPJSA-N
MW538.72 g/mol
LogP4.11
Rot. Bonds7

About (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

(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 (PubChem CID 156550522) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156550522
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name(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
SMILESCC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)C[C@@H]4C)n3)cc12
InChIInChI=1S/C28H38N6O3S/c1-17(2)22-6-7-25(34-15-20(19(34)4)16-38(5,36)37)24-14-30-27(13-23(22)24)31-26-8-10-29-28(32-26)33-11-9-21(35)12-18(33)3/h6-8,10,13-14,17-21,35H,9,11-12,15-16H2,1-5H3,(H,29,30,31,32)/t18-,19+,20+,21+/m0/s1
InChIKeyYUXIJNJAUSUBDM-DOIPELPJSA-N
XLogP4.11
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)C[C@@H]4C)n3)cc12.
What is the InChIKey of (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?
The InChIKey is YUXIJNJAUSUBDM-DOIPELPJSA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-17(2)22-6-7-25(34-15-20(19(34)4)16-38(5,36)37)24-14-30-27(13-23(22)24)31-26-8-10-29-28(32-26)33-11-9-21(35)12-18(33)3/h6-8,10,13-14,17-21,35H,9,11-12,15-16H2,1-5H3,(H,29,30,31,32)/t18-,19+,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.72 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156550522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).