4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one

C40H54N8O2 — CID 165398951

About 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one

4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one (PubChem CID 165398951) has the molecular formula C40H54N8O2 and a molecular weight of 678.93 g/mol. Its IUPAC name is 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one
• PubChem CID: 165398951
• Molecular Formula: C40H54N8O2
• Molecular Weight: 678.93 g/mol
• Exact Mass: 678.44
• IUPAC Name: 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one
• SMILES: Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCC(=O)N4CCN(CCN5CCCCC5)CC4)c3)nc2c1-c1ccccc1
• InChI: InChI=1S/C40H54N8O2/c1-32-39(34-12-4-2-5-13-34)40-41-36(31-37(48(40)42-32)46-24-20-45(21-25-46)28-29-49)35-14-8-10-33(30-35)11-9-15-38(50)47-26-22-44(23-27-47)19-18-43-16-6-3-7-17-43/h2,4-5,8,10,12-14,30-31,49H,3,6-7,9,11,15-29H2,1H3
• InChIKey: IXFUDAVYCQIDHP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 83.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.93
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one (CID 165398951) is 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one is Cc1nn2c(N3CCN(CCO)CC3)cc(-c3cccc(CCCC(=O)N4CCN(CCN5CCCCC5)CC4)c3)nc2c1-c1ccccc1.

What is the InChIKey of 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one?

The InChIKey is IXFUDAVYCQIDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N8O2/c1-32-39(34-12-4-2-5-13-34)40-41-36(31-37(48(40)42-32)46-24-20-45(21-25-46)28-29-49)35-14-8-10-33(30-35)11-9-15-38(50)47-26-22-44(23-27-47)19-18-43-16-6-3-7-17-43/h2,4-5,8,10,12-14,30-31,49H,3,6-7,9,11,15-29H2,1H3.

What are the key properties of 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one?

4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one has a molecular weight of 678.93 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-1-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 165398951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).