4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C24H24BrN5O2 — CID 70217637

About 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 70217637) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 70217637
• Molecular Formula: C24H24BrN5O2
• Molecular Weight: 494.39 g/mol
• Exact Mass: 493.11
• IUPAC Name: 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
• SMILES: Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CC=CCC4)nc3)cnn12
• InChI: InChI=1S/C24H24BrN5O2/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h1-2,4,10-13,15-16H,3,5-9,26H2,(H,31,32)
• InChIKey: KLKVQBXFBXWXHM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 70217637) is 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=CC=CCC4)nc3)cnn12.

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

The InChIKey is KLKVQBXFBXWXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h1-2,4,10-13,15-16H,3,5-9,26H2,(H,31,32).

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

4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 494.39 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-(6-cyclohexa-1,3-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70217637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).