[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C34H33N7O4 — CID 134307533

About [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 134307533) has the molecular formula C34H33N7O4 and a molecular weight of 603.68 g/mol. Its IUPAC name is [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 134307533
• Molecular Formula: C34H33N7O4
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.26
• IUPAC Name: [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: COc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)C)n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
• InChI: InChI=1S/C34H33N7O4/c1-21(2)29(35)34(43)45-20-40-19-18-26(38-40)36-31-28(23-14-16-25(44-3)17-15-23)33(42)41-32(37-31)27(22-10-6-4-7-11-22)30(39-41)24-12-8-5-9-13-24/h4-19,21,29,39H,20,35H2,1-3H3,(H,36,38)/t29-/m0/s1
• InChIKey: RSUBVJCMBXSVSD-LJAQVGFWSA-N
• XLogP: 5.46
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 134307533) is [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is COc1ccc(-c2c(Nc3ccn(COC(=O)[C@@H](N)C(C)C)n3)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.

What is the InChIKey of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is RSUBVJCMBXSVSD-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H33N7O4/c1-21(2)29(35)34(43)45-20-40-19-18-26(38-40)36-31-28(23-14-16-25(44-3)17-15-23)33(42)41-32(37-31)27(22-10-6-4-7-11-22)30(39-41)24-12-8-5-9-13-24/h4-19,21,29,39H,20,35H2,1-3H3,(H,36,38)/t29-/m0/s1.

What are the key properties of [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 603.68 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrazol-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 134307533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).