tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate

C23H28N4O4 — CID 168948256

About tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 168948256) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 168948256
• Molecular Formula: C23H28N4O4
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(Cn2ccc3c(=O)[nH]c(C4CCN(C(=O)OC(C)(C)C)C4)nc32)cc1
• InChI: InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)27-11-9-16(14-27)19-24-20-18(21(28)25-19)10-12-26(20)13-15-5-7-17(30-4)8-6-15/h5-8,10,12,16H,9,11,13-14H2,1-4H3,(H,24,25,28)
• InChIKey: MHNVFVARFQQRFU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 89.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate (CID 168948256) is tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is COc1ccc(Cn2ccc3c(=O)[nH]c(C4CCN(C(=O)OC(C)(C)C)C4)nc32)cc1.

What is the InChIKey of tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MHNVFVARFQQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-22(29)27-11-9-16(14-27)19-24-20-18(21(28)25-19)10-12-26(20)13-15-5-7-17(30-4)8-6-15/h5-8,10,12,16H,9,11,13-14H2,1-4H3,(H,24,25,28).

What are the key properties of tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 168948256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).