4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C28H29N5O5 — CID 70215390

About 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70215390) has the molecular formula C28H29N5O5 and a molecular weight of 515.57 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 70215390
• Molecular Formula: C28H29N5O5
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.22
• IUPAC Name: 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1CO
• InChI: InChI=1S/C28H29N5O5/c1-15(35)24-25(16-3-5-17(6-4-16)28(36)37)32-27-21(13-31-33(27)26(24)29)19-7-9-22(30-12-19)18-8-10-23(38-2)20(11-18)14-34/h7-13,16-17,34H,3-6,14,29H2,1-2H3,(H,36,37)
• InChIKey: DDZDDRNAUQLFAL-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 152.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70215390) is 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is COc1ccc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)cc1CO.

What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

The InChIKey is DDZDDRNAUQLFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5/c1-15(35)24-25(16-3-5-17(6-4-16)28(36)37)32-27-21(13-31-33(27)26(24)29)19-7-9-22(30-12-19)18-8-10-23(38-2)20(11-18)14-34/h7-13,16-17,34H,3-6,14,29H2,1-2H3,(H,36,37).

What are the key properties of 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?

4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 515.57 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70215390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).