(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol

C27H36FN7O3S — CID 156550504

About (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol

(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (PubChem CID 156550504) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
• PubChem CID: 156550504
• Molecular Formula: C27H36FN7O3S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.26
• IUPAC Name: (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
• SMILES: CCS(=O)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
• InChI: InChI=1S/C27H36FN7O3S/c1-5-39(37,38)15-18-13-35(14-18)25-21-12-30-24(10-19(21)20(11-31-25)17(2)3)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)16-34/h6,8,10-12,17-18,22,36H,5,7,9,13-16H2,1-4H3,(H,29,30,32,33)/t22-,27+/m1/s1
• InChIKey: LIVQAOCTDCSTEU-AMGIVPHBSA-N
• XLogP: 3.46
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?

The IUPAC name of (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (CID 156550504) is (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.

What is the SMILES notation for (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?

The canonical SMILES for (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is CCS(=O)(=O)CC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1.

What is the InChIKey of (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?

The InChIKey is LIVQAOCTDCSTEU-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-5-39(37,38)15-18-13-35(14-18)25-21-12-30-24(10-19(21)20(11-31-25)17(2)3)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)16-34/h6,8,10-12,17-18,22,36H,5,7,9,13-16H2,1-4H3,(H,29,30,32,33)/t22-,27+/m1/s1.

What are the key properties of (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?

(3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol has a molecular weight of 557.70 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[4-[[8-[3-(ethylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is sourced from PubChem (CID 156550504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).