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

C28H36FN7O3 — CID 166550030

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

1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone (PubChem CID 166550030) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
• PubChem CID: 166550030
• Molecular Formula: C28H36FN7O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
• SMILES: CC(=O)N1CC([C@H](N)Oc2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
• InChI: InChI=1S/C28H36FN7O3/c1-16(2)19-5-6-22(39-26(30)18-13-36(14-18)17(3)37)21-12-32-25(11-20(19)21)33-24-7-9-31-27(34-24)35-10-8-23(38)28(4,29)15-35/h5-7,9,11-12,16,18,23,26,38H,8,10,13-15,30H2,1-4H3,(H,31,32,33,34)/t23-,26-,28+/m1/s1
• InChIKey: WENVHBUMYAIRTN-RJRADHEHSA-N
• XLogP: 3.33
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone (CID 166550030) is 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone.

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

The canonical SMILES for 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone is CC(=O)N1CC([C@H](N)Oc2ccc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1.

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

The InChIKey is WENVHBUMYAIRTN-RJRADHEHSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-16(2)19-5-6-22(39-26(30)18-13-36(14-18)17(3)37)21-12-32-25(11-20(19)21)33-24-7-9-31-27(34-24)35-10-8-23(38)28(4,29)15-35/h5-7,9,11-12,16,18,23,26,38H,8,10,13-15,30H2,1-4H3,(H,31,32,33,34)/t23-,26-,28+/m1/s1.

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

1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone has a molecular weight of 537.64 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(R)-amino-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166550030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).