1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone

C25H30BrN5O2 — CID 136593962

About 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone

1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone (PubChem CID 136593962) has the molecular formula C25H30BrN5O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone
• PubChem CID: 136593962
• Molecular Formula: C25H30BrN5O2
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone
• SMILES: O=C(CC1CCCCC1)N1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C25H30BrN5O2/c26-20-16-27-31-23(15-21(29-25(20)31)19-8-4-5-9-22(19)32)28-18-10-12-30(13-11-18)24(33)14-17-6-2-1-3-7-17/h4-5,8-9,15-18,28,32H,1-3,6-7,10-14H2
• InChIKey: SZZXRJVCTXZGLQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone?

The IUPAC name of 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone (CID 136593962) is 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone.

What is the SMILES notation for 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone?

The canonical SMILES for 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CCC(Nc2cc(-c3ccccc3O)nc3c(Br)cnn23)CC1.

What is the InChIKey of 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone?

The InChIKey is SZZXRJVCTXZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O2/c26-20-16-27-31-23(15-21(29-25(20)31)19-8-4-5-9-22(19)32)28-18-10-12-30(13-11-18)24(33)14-17-6-2-1-3-7-17/h4-5,8-9,15-18,28,32H,1-3,6-7,10-14H2.

What are the key properties of 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone?

1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone has a molecular weight of 512.45 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 136593962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).