1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone

C27H26ClN5O4 — CID 134283211

About 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone

1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 134283211) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone
• PubChem CID: 134283211
• Molecular Formula: C27H26ClN5O4
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone
• SMILES: CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO
• InChI: InChI=1S/C27H26ClN5O4/c1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19/h2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32)
• InChIKey: UXLBRTRNOWWTSU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone (CID 134283211) is 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone.

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

The canonical SMILES for 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone is CC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.

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

The InChIKey is UXLBRTRNOWWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-16(35)33-13-17(7-8-18(33)14-34)32-27-24-22(12-29-26(24)30-15-31-27)25(36)21-10-9-20(11-23(21)28)37-19-5-3-2-4-6-19/h2-6,9-12,15,17-18,34H,7-8,13-14H2,1H3,(H2,29,30,31,32).

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

1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 519.99 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 134283211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).