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

C20H26BrClN8 — CID 67162253

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

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 67162253) has the molecular formula C20H26BrClN8 and a molecular weight of 493.84 g/mol. Its IUPAC name is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 67162253
• Molecular Formula: C20H26BrClN8
• Molecular Weight: 493.84 g/mol
• Exact Mass: 492.12
• IUPAC Name: N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C20H26BrClN8/c1-13-15(23-4-5-28(2)3)10-14(22)11-16(13)29-6-8-30(9-7-29)20-17-18(21)26-27-19(17)24-12-25-20/h10-12,23H,4-9H2,1-3H3,(H,24,25,26,27)
• InChIKey: GPNUVUGMFDKAJH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.84
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine (CID 67162253) is N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine is Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

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

The InChIKey is GPNUVUGMFDKAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN8/c1-13-15(23-4-5-28(2)3)10-14(22)11-16(13)29-6-8-30(9-7-29)20-17-18(21)26-27-19(17)24-12-25-20/h10-12,23H,4-9H2,1-3H3,(H,24,25,26,27).

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

N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 493.84 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-chloro-2-methylphenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 67162253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).