(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H38N4O3 — CID 162645799

About (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 162645799) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 162645799
• Molecular Formula: C32H38N4O3
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.29
• IUPAC Name: (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc2cc(-c3cccc(-c4ccccc4)c3)nn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H38N4O3/c1-21-27(28(30(37)38)39-31(2,3)4)29(35-17-15-32(5,6)16-18-35)36-26(33-21)20-25(34-36)24-14-10-13-23(19-24)22-11-8-7-9-12-22/h7-14,19-20,28H,15-18H2,1-6H3,(H,37,38)/t28-/m0/s1
• InChIKey: GSZNABGWYBZDEE-NDEPHWFRSA-N
• XLogP: 6.94
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 162645799) is (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(-c4ccccc4)c3)nn2c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GSZNABGWYBZDEE-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N4O3/c1-21-27(28(30(37)38)39-31(2,3)4)29(35-17-15-32(5,6)16-18-35)36-26(33-21)20-25(34-36)24-14-10-13-23(19-24)22-11-8-7-9-12-22/h7-14,19-20,28H,15-18H2,1-6H3,(H,37,38)/t28-/m0/s1.

What are the key properties of (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 526.68 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4,4-dimethylpiperidin-1-yl)-5-methyl-2-(3-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 162645799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).