tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C31H41N7O5 — CID 127047142

About tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 127047142) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 127047142
• Molecular Formula: C31H41N7O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21
• InChI: InChI=1S/C31H41N7O5/c1-31(2,3)43-30(41)38-14-5-7-24(38)29(40)35-22-10-8-21(9-11-22)26-23-19-25(36(4)27(23)34-20-33-26)28(39)32-12-6-13-37-15-17-42-18-16-37/h8-11,19-20,24H,5-7,12-18H2,1-4H3,(H,32,39)(H,35,40)/t24-/m0/s1
• InChIKey: SAZWUTUBXPYLSU-DEOSSOPVSA-N
• XLogP: 3.43
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 127047142) is tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is Cn1c(C(=O)NCCCN2CCOCC2)cc2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)cc3)ncnc21.

What is the InChIKey of tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is SAZWUTUBXPYLSU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-31(2,3)43-30(41)38-14-5-7-24(38)29(40)35-22-10-8-21(9-11-22)26-23-19-25(36(4)27(23)34-20-33-26)28(39)32-12-6-13-37-15-17-42-18-16-37/h8-11,19-20,24H,5-7,12-18H2,1-4H3,(H,32,39)(H,35,40)/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 591.71 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[7-methyl-6-(3-morpholin-4-ylpropylcarbamoyl)pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 127047142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).