N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine

C23H33ClN8O — CID 67163589

About N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 67163589) has the molecular formula C23H33ClN8O and a molecular weight of 473.03 g/mol. Its IUPAC name is N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 67163589
• Molecular Formula: C23H33ClN8O
• Molecular Weight: 473.03 g/mol
• Exact Mass: 472.25
• IUPAC Name: N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CNCCN(C)C)c4OC)CC3)c12
• InChI: InChI=1S/C23H33ClN8O/c1-5-18-20-22(29-28-18)26-15-27-23(20)32-10-8-31(9-11-32)19-13-17(24)12-16(21(19)33-4)14-25-6-7-30(2)3/h12-13,15,25H,5-11,14H2,1-4H3,(H,26,27,28,29)
• InChIKey: CEWFUFAYEYMGEO-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.03
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 67163589) is N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(CNCCN(C)C)c4OC)CC3)c12.

What is the InChIKey of N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is CEWFUFAYEYMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN8O/c1-5-18-20-22(29-28-18)26-15-27-23(20)32-10-8-31(9-11-32)19-13-17(24)12-16(21(19)33-4)14-25-6-7-30(2)3/h12-13,15,25H,5-11,14H2,1-4H3,(H,26,27,28,29).

What are the key properties of N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine?

N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 473.03 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 67163589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).