(3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid

C27H32FN5O4 — CID 67955317

About (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid

(3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 67955317) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 67955317
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid
• SMILES: Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)O)C1C(C)(C)C
• InChI: InChI=1S/C27H32FN5O4/c1-14-20(25(34)32-18-9-10-33(26(35)36)24(18)27(2,3)4)22-23(31-14)21(29-13-30-22)17-8-7-16(28)11-19(17)37-12-15-5-6-15/h7-8,11,13,15,18,24,31H,5-6,9-10,12H2,1-4H3,(H,32,34)(H,35,36)/t18-,24?/m1/s1
• InChIKey: RKGOBPLOSFDUBR-QFADGXAASA-N
• XLogP: 4.76
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 67955317) is (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is Cc1[nH]c2c(-c3ccc(F)cc3OCC3CC3)ncnc2c1C(=O)N[C@@H]1CCN(C(=O)O)C1C(C)(C)C.

What is the InChIKey of (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is RKGOBPLOSFDUBR-QFADGXAASA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-14-20(25(34)32-18-9-10-33(26(35)36)24(18)27(2,3)4)22-23(31-14)21(29-13-30-22)17-8-7-16(28)11-19(17)37-12-15-5-6-15/h7-8,11,13,15,18,24,31H,5-6,9-10,12H2,1-4H3,(H,32,34)(H,35,36)/t18-,24?/m1/s1.

What are the key properties of (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid?

(3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 509.58 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-tert-butyl-3-[[4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67955317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).