2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C32H33N9O — CID 123237372

About 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 123237372) has the molecular formula C32H33N9O and a molecular weight of 559.68 g/mol. Its IUPAC name is 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 123237372
• Molecular Formula: C32H33N9O
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C32H33N9O/c33-28(21-6-2-1-3-7-21)32(42)41-15-5-9-27(41)31-38-18-25(40-31)20-10-12-22(13-11-20)29-35-16-23(17-36-29)26-19-37-30(39-26)24-8-4-14-34-24/h1-3,6-7,10-13,16-19,24,27-28,34H,4-5,8-9,14-15,33H2,(H,37,39)(H,38,40)/t24-,27-,28?/m0/s1
• InChIKey: IQJKRXHOSSUGFV-USLGXFOBSA-N
• XLogP: 4.71
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 123237372) is 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is IQJKRXHOSSUGFV-USLGXFOBSA-N. The full InChI is InChI=1S/C32H33N9O/c33-28(21-6-2-1-3-7-21)32(42)41-15-5-9-27(41)31-38-18-25(40-31)20-10-12-22(13-11-20)29-35-16-23(17-36-29)26-19-37-30(39-26)24-8-4-14-34-24/h1-3,6-7,10-13,16-19,24,27-28,34H,4-5,8-9,14-15,33H2,(H,37,39)(H,38,40)/t24-,27-,28?/m0/s1.

What are the key properties of 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 559.68 g/mol, XLogP of 4.71, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-phenyl-1-[(2S)-2-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 123237372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).