7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H30N4O3 — CID 158683627

About 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 158683627) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 158683627
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CCC[C@H]3CO)cc1)C(=O)C2
• InChI: InChI=1S/C28H30N4O3/c1-18(2)23-7-3-4-8-24(23)26-29-15-21-14-25(34)32(27(21)30-26)16-19-9-11-20(12-10-19)28(35)31-13-5-6-22(31)17-33/h3-4,7-12,15,18,22,33H,5-6,13-14,16-17H2,1-2H3/t22-/m0/s1
• InChIKey: XTVDGOLZHUOWPK-QFIPXVFZSA-N
• XLogP: 3.95
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 158683627) is 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(C(=O)N3CCC[C@H]3CO)cc1)C(=O)C2.

What is the InChIKey of 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is XTVDGOLZHUOWPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18(2)23-7-3-4-8-24(23)26-29-15-21-14-25(34)32(27(21)30-26)16-19-9-11-20(12-10-19)28(35)31-13-5-6-22(31)17-33/h3-4,7-12,15,18,22,33H,5-6,13-14,16-17H2,1-2H3/t22-/m0/s1.

What are the key properties of 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?

7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 470.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 158683627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).