[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate

C47H51ClN8O5 — CID 169204014

About [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate

[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 169204014) has the molecular formula C47H51ClN8O5 and a molecular weight of 843.43 g/mol. Its IUPAC name is [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate
• PubChem CID: 169204014
• Molecular Formula: C47H51ClN8O5
• Molecular Weight: 843.43 g/mol
• Exact Mass: 842.37
• IUPAC Name: [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate
• SMILES: Cc1cccnc1[C@H]1CC(C(=O)OC[C@@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c34)CO2)C[C@@H](c2ncccc2C)N1CCCCN
• InChI: InChI=1S/C47H51ClN8O5/c1-29-10-8-19-50-42(29)39-22-31(23-40(56(39)21-7-6-18-49)43-30(2)11-9-20-51-43)47(58)60-27-35-15-14-32(26-59-35)55-46-41-37(25-52-45(41)53-28-54-46)44(57)36-17-16-34(24-38(36)48)61-33-12-4-3-5-13-33/h3-5,8-13,16-17,19-20,24-25,28,31-32,35,39-40H,6-7,14-15,18,21-23,26-27,49H2,1-2H3,(H2,52,53,54,55)/t31?,32-,35+,39-,40+/m1/s1
• InChIKey: VRTCCEPUGHZXJJ-ZQKDIOCQSA-N
• XLogP: 8.48
• TPSA: 170.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.43
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate?

The IUPAC name of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate (CID 169204014) is [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate.

What is the SMILES notation for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate?

The canonical SMILES for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate is Cc1cccnc1[C@H]1CC(C(=O)OC[C@@H]2CC[C@@H](Nc3ncnc4[nH]cc(C(=O)c5ccc(Oc6ccccc6)cc5Cl)c34)CO2)C[C@@H](c2ncccc2C)N1CCCCN.

What is the InChIKey of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate?

The InChIKey is VRTCCEPUGHZXJJ-ZQKDIOCQSA-N. The full InChI is InChI=1S/C47H51ClN8O5/c1-29-10-8-19-50-42(29)39-22-31(23-40(56(39)21-7-6-18-49)43-30(2)11-9-20-51-43)47(58)60-27-35-15-14-32(26-59-35)55-46-41-37(25-52-45(41)53-28-54-46)44(57)36-17-16-34(24-38(36)48)61-33-12-4-3-5-13-33/h3-5,8-13,16-17,19-20,24-25,28,31-32,35,39-40H,6-7,14-15,18,21-23,26-27,49H2,1-2H3,(H2,52,53,54,55)/t31?,32-,35+,39-,40+/m1/s1.

What are the key properties of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate?

[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 843.43 g/mol, XLogP of 8.48, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl (2S,6R)-1-(4-aminobutyl)-2,6-bis(3-methyl-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 169204014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).