(2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

C30H29N5O4 — CID 174305238

About (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 174305238) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
• PubChem CID: 174305238
• Molecular Formula: C30H29N5O4
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
• SMILES: Cc1nc(N2C[C@@H](CC(O)Nc3ccc(-c4cccnc4C)cc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1
• InChI: InChI=1S/C30H29N5O4/c1-17-22(7-5-13-31-17)20-9-11-21(12-10-20)34-26(36)15-19-14-24(30(37)38)35(16-19)29-28-27(32-18(2)33-29)23-6-3-4-8-25(23)39-28/h3-13,19,24,26,34,36H,14-16H2,1-2H3,(H,37,38)/t19-,24+,26?/m1/s1
• InChIKey: IRANPPFLUPNPDP-VONFDHPCSA-N
• XLogP: 5.15
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 174305238) is (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is Cc1nc(N2C[C@@H](CC(O)Nc3ccc(-c4cccnc4C)cc3)C[C@H]2C(=O)O)c2oc3ccccc3c2n1.

What is the InChIKey of (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?

The InChIKey is IRANPPFLUPNPDP-VONFDHPCSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-17-22(7-5-13-31-17)20-9-11-21(12-10-20)34-26(36)15-19-14-24(30(37)38)35(16-19)29-28-27(32-18(2)33-29)23-6-3-4-8-25(23)39-28/h3-13,19,24,26,34,36H,14-16H2,1-2H3,(H,37,38)/t19-,24+,26?/m1/s1.

What are the key properties of (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?

(2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 523.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-hydroxy-2-[4-(2-methyl-3-pyridinyl)anilino]ethyl]-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174305238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).