(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol

C28H37FN6O3S — CID 156550597

About (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol

(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol (PubChem CID 156550597) has the molecular formula C28H37FN6O3S and a molecular weight of 556.71 g/mol. Its IUPAC name is (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
• PubChem CID: 156550597
• Molecular Formula: C28H37FN6O3S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.26
• IUPAC Name: (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
• SMILES: CCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@](C)(O)[C@H](F)C5)n4)ncc23)C1
• InChI: InChI=1S/C28H37FN6O3S/c1-5-39(37,38)17-19-14-35(15-19)23-7-6-20(18(2)3)21-12-26(31-13-22(21)23)32-25-8-10-30-27(33-25)34-11-9-28(4,36)24(29)16-34/h6-8,10,12-13,18-19,24,36H,5,9,11,14-17H2,1-4H3,(H,30,31,32,33)/t24-,28+/m1/s1
• InChIKey: SBYNHVIQIRMFBX-YWEHKCAJSA-N
• XLogP: 4.06
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol (CID 156550597) is (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol.

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

The canonical SMILES for (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol is CCS(=O)(=O)CC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@](C)(O)[C@H](F)C5)n4)ncc23)C1.

What is the InChIKey of (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol?

The InChIKey is SBYNHVIQIRMFBX-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H37FN6O3S/c1-5-39(37,38)17-19-14-35(15-19)23-7-6-20(18(2)3)21-12-26(31-13-22(21)23)32-25-8-10-30-27(33-25)34-11-9-28(4,36)24(29)16-34/h6-8,10,12-13,18-19,24,36H,5,9,11,14-17H2,1-4H3,(H,30,31,32,33)/t24-,28+/m1/s1.

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

(3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol has a molecular weight of 556.71 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol is sourced from PubChem (CID 156550597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).