tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate

C29H32N4O4 — CID 67169057

About tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67169057) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 67169057
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Oc2ncncc2N(C#Cc2ccccc2)C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H32N4O4/c1-29(2,3)37-28(34)33-17-8-11-23(33)20-32(18-16-22-9-6-5-7-10-22)26-19-30-21-31-27(26)36-25-14-12-24(35-4)13-15-25/h5-7,9-10,12-15,19,21,23H,8,11,17,20H2,1-4H3/t23-/m0/s1
• InChIKey: FFCQQLDSZZXCMF-QHCPKHFHSA-N
• XLogP: 5.49
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate (CID 67169057) is tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate is COc1ccc(Oc2ncncc2N(C#Cc2ccccc2)C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is FFCQQLDSZZXCMF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-29(2,3)37-28(34)33-17-8-11-23(33)20-32(18-16-22-9-6-5-7-10-22)26-19-30-21-31-27(26)36-25-14-12-24(35-4)13-15-25/h5-7,9-10,12-15,19,21,23H,8,11,17,20H2,1-4H3/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[4-(4-methoxyphenoxy)pyrimidin-5-yl]-(2-phenylethynyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67169057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).