(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

C23H28N6O — CID 58315985

About (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one

(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 58315985) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

• Compound Name: (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
• PubChem CID: 58315985
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one
• SMILES: Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](Nc3ncccn3)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C23H28N6O/c1-15(2)20(28-23-24-11-5-12-25-23)22(30)29-13-4-6-19(29)21-26-14-18(27-21)17-9-7-16(3)8-10-17/h5,7-12,14-15,19-20H,4,6,13H2,1-3H3,(H,26,27)(H,24,25,28)/t19-,20-/m0/s1
• InChIKey: VHTCAOQPAWZYAD-PMACEKPBSA-N
• XLogP: 3.98
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The IUPAC name of (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one (CID 58315985) is (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one.

What is the SMILES notation for (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The canonical SMILES for (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](Nc3ncccn3)C(C)C)[nH]2)cc1.

What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

The InChIKey is VHTCAOQPAWZYAD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N6O/c1-15(2)20(28-23-24-11-5-12-25-23)22(30)29-13-4-6-19(29)21-26-14-18(27-21)17-9-7-16(3)8-10-17/h5,7-12,14-15,19-20H,4,6,13H2,1-3H3,(H,26,27)(H,24,25,28)/t19-,20-/m0/s1.

What are the key properties of (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one?

(2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 404.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 58315985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).