(4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C28H36F2N6O3S — CID 156550640

About (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550640) has the molecular formula C28H36F2N6O3S and a molecular weight of 574.70 g/mol. Its IUPAC name is (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 156550640
• Molecular Formula: C28H36F2N6O3S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.25
• IUPAC Name: (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC(C)(C)[C@H](O)C(F)(F)C4)n3)cc12
• InChI: InChI=1S/C28H36F2N6O3S/c1-17(2)19-6-7-22(35-12-18(13-35)14-40(5,38)39)21-11-32-24(10-20(19)21)33-23-8-9-31-26(34-23)36-15-27(3,4)25(37)28(29,30)16-36/h6-11,17-18,25,37H,12-16H2,1-5H3,(H,31,32,33,34)/t25-/m0/s1
• InChIKey: QQIPREIVWAXQFU-VWLOTQADSA-N
• XLogP: 4.22
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550640) is (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC(C)(C)[C@H](O)C(F)(F)C4)n3)cc12.

What is the InChIKey of (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is QQIPREIVWAXQFU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36F2N6O3S/c1-17(2)19-6-7-22(35-12-18(13-35)14-40(5,38)39)21-11-32-24(10-20(19)21)33-23-8-9-31-26(34-23)36-15-27(3,4)25(37)28(29,30)16-36/h6-11,17-18,25,37H,12-16H2,1-5H3,(H,31,32,33,34)/t25-/m0/s1.

What are the key properties of (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

(4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 574.70 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3,3-difluoro-5,5-dimethyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).