4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine

C25H34ClN7 — CID 67161637

About 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine

4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 67161637) has the molecular formula C25H34ClN7 and a molecular weight of 468.05 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
• PubChem CID: 67161637
• Molecular Formula: C25H34ClN7
• Molecular Weight: 468.05 g/mol
• Exact Mass: 467.26
• IUPAC Name: 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine
• SMILES: CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12
• InChI: InChI=1S/C25H34ClN7/c1-3-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)2)7-6-10-31-8-4-5-9-31/h15-17H,3-14H2,1-2H3,(H,27,28,29,30)
• InChIKey: KWKGHSHSXVOIQU-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 64.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.05
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine (CID 67161637) is 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CCCN5CCCC5)c4C)CC3)c12.

What is the InChIKey of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?

The InChIKey is KWKGHSHSXVOIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7/c1-3-21-23-24(30-29-21)27-17-28-25(23)33-13-11-32(12-14-33)22-16-20(26)15-19(18(22)2)7-6-10-31-8-4-5-9-31/h15-17H,3-14H2,1-2H3,(H,27,28,29,30).

What are the key properties of 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine?

4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 468.05 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-chloro-2-methyl-3-(3-pyrrolidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 67161637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).