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

C37H44ClN5O6 — CID 168992984

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

tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (PubChem CID 168992984) has the molecular formula C37H44ClN5O6 and a molecular weight of 690.24 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 168992984
• Molecular Formula: C37H44ClN5O6
• Molecular Weight: 690.24 g/mol
• Exact Mass: 689.30
• IUPAC Name: tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• SMILES: Cc1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccc([C@@H]5CO[C@@H](C)CN5C(=O)OC(C)(C)C)cc4)c3=O)CC2)c(C)c1
• InChI: InChI=1S/C37H44ClN5O6/c1-23-7-12-28(24(2)17-23)33(44)40-15-13-37(47,14-16-40)21-41-22-39-32-29(34(41)45)18-31(38)43(32)27-10-8-26(9-11-27)30-20-48-25(3)19-42(30)35(46)49-36(4,5)6/h7-12,17-18,22,25,30,47H,13-16,19-21H2,1-6H3/t25-,30-/m0/s1
• InChIKey: WNAFVJCUSCNPMS-QCDSWUKFSA-N
• XLogP: 5.82
• 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	690.24
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (CID 168992984) is tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is Cc1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cc(Cl)n4-c4ccc([C@@H]5CO[C@@H](C)CN5C(=O)OC(C)(C)C)cc4)c3=O)CC2)c(C)c1.

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

The InChIKey is WNAFVJCUSCNPMS-QCDSWUKFSA-N. The full InChI is InChI=1S/C37H44ClN5O6/c1-23-7-12-28(24(2)17-23)33(44)40-15-13-37(47,14-16-40)21-41-22-39-32-29(34(41)45)18-31(38)43(32)27-10-8-26(9-11-27)30-20-48-25(3)19-42(30)35(46)49-36(4,5)6/h7-12,17-18,22,25,30,47H,13-16,19-21H2,1-6H3/t25-,30-/m0/s1.

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

tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 690.24 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 168992984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).