tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine

C28H33N5O3 — CID 174760975

About tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 174760975) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 174760975
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNCC1
• InChI: InChI=1S/C23H23N5O.C5H10O2/c24-22-21-20(14-28(23(21)27-15-26-22)17-10-12-25-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18;1-5(2,3)7-4-6/h1-9,14-15,17,25H,10-13H2,(H2,24,26,27);4H,1-3H3
• InChIKey: HUFGHKOMQLEJRO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 174760975) is tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC=O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNCC1.

What is the InChIKey of tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is HUFGHKOMQLEJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O.C5H10O2/c24-22-21-20(14-28(23(21)27-15-26-22)17-10-12-25-13-11-17)16-6-8-19(9-7-16)29-18-4-2-1-3-5-18;1-5(2,3)7-4-6/h1-9,14-15,17,25H,10-13H2,(H2,24,26,27);4H,1-3H3.

What are the key properties of tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 487.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 174760975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).