3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline

C24H31BrF2N8O — CID 67161951

About 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 67161951) has the molecular formula C24H31BrF2N8O and a molecular weight of 565.47 g/mol. Its IUPAC name is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
• PubChem CID: 67161951
• Molecular Formula: C24H31BrF2N8O
• Molecular Weight: 565.47 g/mol
• Exact Mass: 564.18
• IUPAC Name: 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
• SMILES: Cc1c(NCCN2CCCC2)cc(COC(F)F)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C24H31BrF2N8O/c1-16-18(28-4-7-33-5-2-3-6-33)12-17(14-36-24(26)27)13-19(16)34-8-10-35(11-9-34)23-20-21(25)31-32-22(20)29-15-30-23/h12-13,15,24,28H,2-11,14H2,1H3,(H,29,30,31,32)
• InChIKey: GIBOSPRQHDUWQU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.47
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

The IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (CID 67161951) is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline.

What is the SMILES notation for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

The canonical SMILES for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is Cc1c(NCCN2CCCC2)cc(COC(F)F)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

The InChIKey is GIBOSPRQHDUWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrF2N8O/c1-16-18(28-4-7-33-5-2-3-6-33)12-17(14-36-24(26)27)13-19(16)34-8-10-35(11-9-34)23-20-21(25)31-32-22(20)29-15-30-23/h12-13,15,24,28H,2-11,14H2,1H3,(H,29,30,31,32).

What are the key properties of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 565.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(difluoromethoxymethyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 67161951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).