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

C35H39Cl2N5O6 — CID 168992843

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

tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (PubChem CID 168992843) has the molecular formula C35H39Cl2N5O6 and a molecular weight of 696.63 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-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,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 168992843
• Molecular Formula: C35H39Cl2N5O6
• Molecular Weight: 696.63 g/mol
• Exact Mass: 695.23
• IUPAC Name: tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(Cl)cc6)CC5)cnc43)cc2)CO1
• InChI: InChI=1S/C35H39Cl2N5O6/c1-22-18-41(33(45)48-34(2,3)4)28(19-47-22)23-7-11-26(12-8-23)42-29(37)17-27-30(42)38-21-40(32(27)44)20-35(46)13-15-39(16-14-35)31(43)24-5-9-25(36)10-6-24/h5-12,17,21-22,28,46H,13-16,18-20H2,1-4H3/t22-,28+/m0/s1
• InChIKey: IGUTYDBQOOWIDF-RBISFHTESA-N
• XLogP: 5.86
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-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,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate (CID 168992843) is tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-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,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-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,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(-n3c(Cl)cc4c(=O)n(CC5(O)CCN(C(=O)c6ccc(Cl)cc6)CC5)cnc43)cc2)CO1.

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

The InChIKey is IGUTYDBQOOWIDF-RBISFHTESA-N. The full InChI is InChI=1S/C35H39Cl2N5O6/c1-22-18-41(33(45)48-34(2,3)4)28(19-47-22)23-7-11-26(12-8-23)42-29(37)17-27-30(42)38-21-40(32(27)44)20-35(46)13-15-39(16-14-35)31(43)24-5-9-25(36)10-6-24/h5-12,17,21-22,28,46H,13-16,18-20H2,1-4H3/t22-,28+/m0/s1.

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

tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 696.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 168992843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).