tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate

C36H41Cl2N5O6 — CID 168993230

About tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate

tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate (PubChem CID 168993230) has the molecular formula C36H41Cl2N5O6 and a molecular weight of 710.66 g/mol. Its IUPAC name is tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
• PubChem CID: 168993230
• Molecular Formula: C36H41Cl2N5O6
• Molecular Weight: 710.66 g/mol
• Exact Mass: 709.24
• IUPAC Name: tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C)(C)OC[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(Cl)cc5)CC4)cnc32)cc1
• InChI: InChI=1S/C36H41Cl2N5O6/c1-34(2,3)49-33(46)42-20-35(4,5)48-19-28(42)23-8-12-26(13-9-23)43-29(38)18-27-30(43)39-22-41(32(27)45)21-36(47)14-16-40(17-15-36)31(44)24-6-10-25(37)11-7-24/h6-13,18,22,28,47H,14-17,19-21H2,1-5H3/t28-/m1/s1
• InChIKey: DHNCTZFJFYHZKA-MUUNZHRXSA-N
• XLogP: 6.25
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate (CID 168993230) is tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)OC[C@@H]1c1ccc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(Cl)cc5)CC4)cnc32)cc1.

What is the InChIKey of tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate?

The InChIKey is DHNCTZFJFYHZKA-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H41Cl2N5O6/c1-34(2,3)49-33(46)42-20-35(4,5)48-19-28(42)23-8-12-26(13-9-23)43-29(38)18-27-30(43)39-22-41(32(27)45)21-36(47)14-16-40(17-15-36)31(44)24-6-10-25(37)11-7-24/h6-13,18,22,28,47H,14-17,19-21H2,1-5H3/t28-/m1/s1.

What are the key properties of tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate?

tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate has a molecular weight of 710.66 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 168993230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).