3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid

C₂₉H₂₉ClN₆O₄ — CID 175130551

About 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid

3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid (PubChem CID 175130551) has the molecular formula C₂₉H₂₉ClN₆O₄ and a molecular weight of 561.04 g/mol. Its IUPAC name is 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
• PubChem CID: 175130551
• Molecular Formula: C₂₉H₂₉ClN₆O₄
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.19
• IUPAC Name: 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCN(CC4CN(C(=O)O)C4)CC3)c12
• InChI: InChI=1S/C29H29ClN6O4/c30-24-12-21(40-20-4-2-1-3-5-20)6-7-22(24)26(37)23-13-31-27-25(23)28(33-17-32-27)34-19-8-10-35(11-9-19)14-18-15-36(16-18)29(38)39/h1-7,12-13,17-19H,8-11,14-16H2,(H,38,39)(H2,31,32,33,34)
• InChIKey: VBRVWCJMSYBWRF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid (CID 175130551) is 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCN(CC4CN(C(=O)O)C4)CC3)c12.

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

The InChIKey is VBRVWCJMSYBWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c30-24-12-21(40-20-4-2-1-3-5-20)6-7-22(24)26(37)23-13-31-27-25(23)28(33-17-32-27)34-19-8-10-35(11-9-19)14-18-15-36(16-18)29(38)39/h1-7,12-13,17-19H,8-11,14-16H2,(H,38,39)(H2,31,32,33,34).

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

3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid has a molecular weight of 561.04 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175130551 — identifiers, structure, computed properties (public domain)

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