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

C26H24ClN5O4 — CID 134282865

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

1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 134282865) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 134282865
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO
• InChI: InChI=1S/C26H24ClN5O4/c1-15(34)32-12-16(9-17(32)13-33)31-26-23-21(11-28-25(23)29-14-30-26)24(35)20-8-7-19(10-22(20)27)36-18-5-3-2-4-6-18/h2-8,10-11,14,16-17,33H,9,12-13H2,1H3,(H2,28,29,30,31)/t16-,17+/m1/s1
• InChIKey: CXAZYMHZRIMEHN-SJORKVTESA-N
• XLogP: 4.03
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 134282865) is 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C[C@H]1CO.

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

The InChIKey is CXAZYMHZRIMEHN-SJORKVTESA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-15(34)32-12-16(9-17(32)13-33)31-26-23-21(11-28-25(23)29-14-30-26)24(35)20-8-7-19(10-22(20)27)36-18-5-3-2-4-6-18/h2-8,10-11,14,16-17,33H,9,12-13H2,1H3,(H2,28,29,30,31)/t16-,17+/m1/s1.

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

1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 505.96 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134282865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).