3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

C26H32FN5O3 — CID 69075492

About 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione

3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 69075492) has the molecular formula C26H32FN5O3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
• PubChem CID: 69075492
• Molecular Formula: C26H32FN5O3
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.25
• IUPAC Name: 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
• SMILES: Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)C(C)(C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C26H32FN5O3/c1-15-22-18(24(33)32(29)25(34)31(22)16-9-10-16)11-20(27)23(15)30-12-19(26(2,3)14-30)21(28)13-35-17-7-5-4-6-8-17/h4-8,11,16,19,21H,9-10,12-14,28-29H2,1-3H3/t19-,21+/m1/s1
• InChIKey: XTGWCIGUYCKYEE-CTNGQTDRSA-N
• XLogP: 2.53
• TPSA: 108.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?

The IUPAC name of 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione (CID 69075492) is 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione.

What is the SMILES notation for 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?

The canonical SMILES for 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(N2C[C@H]([C@@H](N)COc3ccccc3)C(C)(C)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.

What is the InChIKey of 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?

The InChIKey is XTGWCIGUYCKYEE-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H32FN5O3/c1-15-22-18(24(33)32(29)25(34)31(22)16-9-10-16)11-20(27)23(15)30-12-19(26(2,3)14-30)21(28)13-35-17-7-5-4-6-8-17/h4-8,11,16,19,21H,9-10,12-14,28-29H2,1-3H3/t19-,21+/m1/s1.

What are the key properties of 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione?

3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 481.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-7-[(4R)-4-[(1R)-1-amino-2-phenoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 69075492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).