N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide

C22H25N5O3 — CID 125015105

About N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide

N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 125015105) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 125015105
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
• SMILES: CC(=O)NCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)C3)C1
• InChI: InChI=1S/C22H25N5O3/c1-14-18-10-19(29)27(12-16-6-4-3-5-7-16)22(18)25-21(24-14)17-8-9-26(13-17)20(30)11-23-15(2)28/h3-7,17H,8-13H2,1-2H3,(H,23,28)/t17-/m0/s1
• InChIKey: WRBVWAOSIGARNL-KRWDZBQOSA-N
• XLogP: 1.33
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide (CID 125015105) is N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The canonical SMILES for N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(Cc2ccccc2)C(=O)C3)C1.

What is the InChIKey of N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The InChIKey is WRBVWAOSIGARNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-18-10-19(29)27(12-16-6-4-3-5-7-16)22(18)25-21(24-14)17-8-9-26(13-17)20(30)11-23-15(2)28/h3-7,17H,8-13H2,1-2H3,(H,23,28)/t17-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 407.47 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(7-benzyl-4-methyl-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 125015105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).