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

C26H35BrN8O — CID 67162909

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

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 67162909) has the molecular formula C26H35BrN8O and a molecular weight of 555.53 g/mol. Its IUPAC name is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
• PubChem CID: 67162909
• Molecular Formula: C26H35BrN8O
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
• SMILES: Cc1c(NCCN2CCCC2)cc(OCC2CC2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C26H35BrN8O/c1-18-21(28-6-9-33-7-2-3-8-33)14-20(36-16-19-4-5-19)15-22(18)34-10-12-35(13-11-34)26-23-24(27)31-32-25(23)29-17-30-26/h14-15,17,19,28H,2-13,16H2,1H3,(H,29,30,31,32)
• InChIKey: GMJSCDCMWJNAQQ-UHFFFAOYSA-N
• XLogP: 4.05
• 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	555.53
LogP ≤ 5	4.05
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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline (CID 67162909) is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is Cc1c(NCCN2CCCC2)cc(OCC2CC2)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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

The InChIKey is GMJSCDCMWJNAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BrN8O/c1-18-21(28-6-9-33-7-2-3-8-33)14-20(36-16-19-4-5-19)15-22(18)34-10-12-35(13-11-34)26-23-24(27)31-32-25(23)29-17-30-26/h14-15,17,19,28H,2-13,16H2,1H3,(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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline?

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 555.53 g/mol, XLogP of 4.05, 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-(cyclopropylmethoxy)-2-methyl-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 67162909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).