(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C28H36FN5O3S — CID 167276857

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 167276857) has the molecular formula C28H36FN5O3S and a molecular weight of 541.69 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 167276857
• Molecular Formula: C28H36FN5O3S
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.25
• IUPAC Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)c1ccc(C2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
• InChI: InChI=1S/C28H36FN5O3S/c1-17(2)20-5-6-21(19-11-18(12-19)15-38(4,36)37)23-14-31-26(13-22(20)23)32-25-7-9-30-27(33-25)34-10-8-24(35)28(3,29)16-34/h5-7,9,13-14,17-19,24,35H,8,10-12,15-16H2,1-4H3,(H,30,31,32,33)/t18?,19?,24-,28+/m1/s1
• InChIKey: WWNXTKOQRHNJHH-LVPXRMLNSA-N
• XLogP: 4.73
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 167276857) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

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

The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1ccc(C2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.

What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is WWNXTKOQRHNJHH-LVPXRMLNSA-N. The full InChI is InChI=1S/C28H36FN5O3S/c1-17(2)20-5-6-21(19-11-18(12-19)15-38(4,36)37)23-14-31-26(13-22(20)23)32-25-7-9-30-27(33-25)34-10-8-24(35)28(3,29)16-34/h5-7,9,13-14,17-19,24,35H,8,10-12,15-16H2,1-4H3,(H,30,31,32,33)/t18?,19?,24-,28+/m1/s1.

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

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 541.69 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)cyclobutyl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 167276857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).