tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C41H42N10O2 — CID 157382235

About tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157382235) has the molecular formula C41H42N10O2 and a molecular weight of 706.86 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 157382235
• Molecular Formula: C41H42N10O2
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.35
• IUPAC Name: tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C(#Cc1cc2c(N[C@@H]3CCNC3)ncnc2[nH]1)c1ccccc1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1
• InChI: InChI=1S/C23H25N5O2.C18H17N5/c1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16;1-2-4-13(5-3-1)6-7-14-10-16-17(22-14)20-12-21-18(16)23-15-8-9-19-11-15/h4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27);1-5,10,12,15,19H,8-9,11H2,(H2,20,21,22,23)/t18-;15-/m11/s1
• InChIKey: BLAAHWWDHQJXRN-GNPGSHRGSA-N
• XLogP: 5.91
• TPSA: 148.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 157382235) is tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C(#Cc1cc2c(N[C@@H]3CCNC3)ncnc2[nH]1)c1ccccc1.CC(C)(C)OC(=O)N1CC[C@@H](Nc2ncnc3[nH]c(C#Cc4ccccc4)cc23)C1.

What is the InChIKey of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is BLAAHWWDHQJXRN-GNPGSHRGSA-N. The full InChI is InChI=1S/C23H25N5O2.C18H17N5/c1-23(2,3)30-22(29)28-12-11-18(14-28)27-21-19-13-17(26-20(19)24-15-25-21)10-9-16-7-5-4-6-8-16;1-2-4-13(5-3-1)6-7-14-10-16-17(22-14)20-12-21-18(16)23-15-8-9-19-11-15/h4-8,13,15,18H,11-12,14H2,1-3H3,(H2,24,25,26,27);1-5,10,12,15,19H,8-9,11H2,(H2,20,21,22,23)/t18-;15-/m11/s1.

What are the key properties of tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 706.86 g/mol, XLogP of 5.91, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-(2-phenylethynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(2-phenylethynyl)-N-[(3R)-pyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157382235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).