6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one

C26H24ClN5O6 — CID 139414784

About 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 139414784) has the molecular formula C26H24ClN5O6 and a molecular weight of 539.97 g/mol. Its IUPAC name is 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 139414784
• Molecular Formula: C26H24ClN5O6
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.15
• IUPAC Name: 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: [2H]C1([2H])Oc2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)c6cnc(C7CC7)o6)CC5)cnc43)cc2O1
• InChI: InChI=1S/C26H24ClN5O6/c27-21-10-17-22(32(21)16-3-4-18-19(9-16)37-14-36-18)29-13-31(24(17)33)12-26(35)5-7-30(8-6-26)25(34)20-11-28-23(38-20)15-1-2-15/h3-4,9-11,13,15,35H,1-2,5-8,12,14H2/i14D2
• InChIKey: FCIKZPYSLYMVPO-FNHLFAINSA-N
• XLogP: 3.10
• TPSA: 124.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one (CID 139414784) is 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one is [2H]C1([2H])Oc2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)c6cnc(C7CC7)o6)CC5)cnc43)cc2O1.

What is the InChIKey of 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is FCIKZPYSLYMVPO-FNHLFAINSA-N. The full InChI is InChI=1S/C26H24ClN5O6/c27-21-10-17-22(32(21)16-3-4-18-19(9-16)37-14-36-18)29-13-31(24(17)33)12-26(35)5-7-30(8-6-26)25(34)20-11-28-23(38-20)15-1-2-15/h3-4,9-11,13,15,35H,1-2,5-8,12,14H2/i14D2.

What are the key properties of 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one?

6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 539.97 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 139414784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).