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

C25H22ClN5O5 — CID 134283451

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

(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 134283451) has the molecular formula C25H22ClN5O5 and a molecular weight of 507.93 g/mol. Its IUPAC name is (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
• PubChem CID: 134283451
• Molecular Formula: C25H22ClN5O5
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3C[C@@H](CO)N(C(=O)O)C3)c12
• InChI: InChI=1S/C25H22ClN5O5/c26-20-9-17(36-16-4-2-1-3-5-16)6-7-18(20)22(33)19-10-27-23-21(19)24(29-13-28-23)30-14-8-15(12-32)31(11-14)25(34)35/h1-7,9-10,13-15,32H,8,11-12H2,(H,34,35)(H2,27,28,29,30)/t14-,15+/m1/s1
• InChIKey: KBRJGPGCVIXITC-CABCVRRESA-N
• XLogP: 4.16
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 134283451) is (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

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

The canonical SMILES for (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3C[C@@H](CO)N(C(=O)O)C3)c12.

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

The InChIKey is KBRJGPGCVIXITC-CABCVRRESA-N. The full InChI is InChI=1S/C25H22ClN5O5/c26-20-9-17(36-16-4-2-1-3-5-16)6-7-18(20)22(33)19-10-27-23-21(19)24(29-13-28-23)30-14-8-15(12-32)31(11-14)25(34)35/h1-7,9-10,13-15,32H,8,11-12H2,(H,34,35)(H2,27,28,29,30)/t14-,15+/m1/s1.

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

(2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 507.93 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134283451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).