tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C29H29N5O3 — CID 90150279

About tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 90150279) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• PubChem CID: 90150279
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• SMILES: C#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H29N5O3/c1-5-23-24(19-11-13-22(14-12-19)36-21-9-7-6-8-10-21)25-26(30)31-18-32-27(25)34(23)20-15-16-33(17-20)28(35)37-29(2,3)4/h1,6-14,18,20H,15-17H2,2-4H3,(H2,30,31,32)/t20-/m1/s1
• InChIKey: YURBFIJKQHMYQB-HXUWFJFHSA-N
• XLogP: 5.64
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 90150279) is tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is C#Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The InChIKey is YURBFIJKQHMYQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-5-23-24(19-11-13-22(14-12-19)36-21-9-7-6-8-10-21)25-26(30)31-18-32-27(25)34(23)20-15-16-33(17-20)28(35)37-29(2,3)4/h1,6-14,18,20H,15-17H2,2-4H3,(H2,30,31,32)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90150279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).