7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C25H28N6O2 — CID 95832025

About 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 95832025) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 95832025
• Molecular Formula: C25H28N6O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.23
• IUPAC Name: 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cc1nc([C@H]2CCCN2C(=O)CCn2ccnc2C)nc2c1CC(=O)N2Cc1ccccc1
• InChI: InChI=1S/C25H28N6O2/c1-17-20-15-23(33)31(16-19-7-4-3-5-8-19)25(20)28-24(27-17)21-9-6-12-30(21)22(32)10-13-29-14-11-26-18(29)2/h3-5,7-8,11,14,21H,6,9-10,12-13,15-16H2,1-2H3/t21-/m1/s1
• InChIKey: IPLVSDKXHUYWBJ-OAQYLSRUSA-N
• XLogP: 3.13
• TPSA: 84.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 95832025) is 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@H]2CCCN2C(=O)CCn2ccnc2C)nc2c1CC(=O)N2Cc1ccccc1.

What is the InChIKey of 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is IPLVSDKXHUYWBJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-20-15-23(33)31(16-19-7-4-3-5-8-19)25(20)28-24(27-17)21-9-6-12-30(21)22(32)10-13-29-14-11-26-18(29)2/h3-5,7-8,11,14,21H,6,9-10,12-13,15-16H2,1-2H3/t21-/m1/s1.

What are the key properties of 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 444.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-4-methyl-2-[(2R)-1-[3-(2-methylimidazol-1-yl)propanoyl]pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 95832025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).