tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate

C27H28BrN7O3 — CID 175229494

About tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate

tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate (PubChem CID 175229494) has the molecular formula C27H28BrN7O3 and a molecular weight of 578.47 g/mol. Its IUPAC name is tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate
• PubChem CID: 175229494
• Molecular Formula: C27H28BrN7O3
• Molecular Weight: 578.47 g/mol
• Exact Mass: 577.14
• IUPAC Name: tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate
• SMILES: C=CC(Cn1c(Br)c(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H28BrN7O3/c1-5-18(33-26(37)38-27(2,3)4)14-35-22(28)20(21-23(29)31-15-32-24(21)35)16-9-11-17(12-10-16)25(36)34-19-8-6-7-13-30-19/h5-13,15,18H,1,14H2,2-4H3,(H,33,37)(H2,29,31,32)(H,30,34,36)
• InChIKey: YTKHLGGIWXOELQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate (CID 175229494) is tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate is C=CC(Cn1c(Br)c(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate?

The InChIKey is YTKHLGGIWXOELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN7O3/c1-5-18(33-26(37)38-27(2,3)4)14-35-22(28)20(21-23(29)31-15-32-24(21)35)16-9-11-17(12-10-16)25(36)34-19-8-6-7-13-30-19/h5-13,15,18H,1,14H2,2-4H3,(H,33,37)(H2,29,31,32)(H,30,34,36).

What are the key properties of tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate?

tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate has a molecular weight of 578.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-amino-6-bromo-5-[4-(pyridin-2-ylcarbamoyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 175229494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).