2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid

C30H32ClN5O5 — CID 134283133

About 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid

2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 134283133) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid
• PubChem CID: 134283133
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid
• SMILES: CC(C)(C)C1(CO)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1C(=O)O
• InChI: InChI=1S/C30H32ClN5O5/c1-29(2,3)30(16-37)12-11-18(15-36(30)28(39)40)35-27-24-22(14-32-26(24)33-17-34-27)25(38)21-10-9-20(13-23(21)31)41-19-7-5-4-6-8-19/h4-10,13-14,17-18,37H,11-12,15-16H2,1-3H3,(H,39,40)(H2,32,33,34,35)
• InChIKey: GEHRKWBELPUTES-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid (CID 134283133) is 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid is CC(C)(C)C1(CO)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CN1C(=O)O.

What is the InChIKey of 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?

The InChIKey is GEHRKWBELPUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-29(2,3)30(16-37)12-11-18(15-36(30)28(39)40)35-27-24-22(14-32-26(24)33-17-34-27)25(38)21-10-9-20(13-23(21)31)41-19-7-5-4-6-8-19/h4-10,13-14,17-18,37H,11-12,15-16H2,1-3H3,(H,39,40)(H2,32,33,34,35).

What are the key properties of 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid?

2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 578.07 g/mol, XLogP of 5.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 134283133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).