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

C39H46ClN5O6 — CID 168993244

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

tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate (PubChem CID 168993244) has the molecular formula C39H46ClN5O6 and a molecular weight of 716.28 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 168993244
• Molecular Formula: C39H46ClN5O6
• Molecular Weight: 716.28 g/mol
• Exact Mass: 715.31
• IUPAC Name: tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
• SMILES: Cc1cc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(C6CC6)cc5)CC4)cnc32)ccc1[C@H]1CO[C@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C39H46ClN5O6/c1-24-18-29(12-13-30(24)32-21-50-25(2)20-44(32)37(48)51-38(3,4)5)45-33(40)19-31-34(45)41-23-43(36(31)47)22-39(49)14-16-42(17-15-39)35(46)28-10-8-27(9-11-28)26-6-7-26/h8-13,18-19,23,25-26,32,49H,6-7,14-17,20-22H2,1-5H3/t25-,32-/m1/s1
• InChIKey: PXTIDYVBKQXGCE-NLGDKJDOSA-N
• XLogP: 6.39
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.28
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate (CID 168993244) is tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate is Cc1cc(-n2c(Cl)cc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(C6CC6)cc5)CC4)cnc32)ccc1[C@H]1CO[C@H](C)CN1C(=O)OC(C)(C)C.

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

The InChIKey is PXTIDYVBKQXGCE-NLGDKJDOSA-N. The full InChI is InChI=1S/C39H46ClN5O6/c1-24-18-29(12-13-30(24)32-21-50-25(2)20-44(32)37(48)51-38(3,4)5)45-33(40)19-31-34(45)41-23-43(36(31)47)22-39(49)14-16-42(17-15-39)35(46)28-10-8-27(9-11-28)26-6-7-26/h8-13,18-19,23,25-26,32,49H,6-7,14-17,20-22H2,1-5H3/t25-,32-/m1/s1.

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

tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 716.28 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 168993244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).