2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone

C42H44Cl2N18O2 — CID 158596703

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 158596703) has the molecular formula C42H44Cl2N18O2 and a molecular weight of 903.84 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 158596703
• Molecular Formula: C42H44Cl2N18O2
• Molecular Weight: 903.84 g/mol
• Exact Mass: 902.33
• IUPAC Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl
• InChI: InChI=1S/2C21H22ClN9O/c2*1-13-10-14(2-3-15(13)22)29-6-8-30(9-7-29)16(32)11-31-21-17(19(23)26-12-27-21)18(28-31)20-24-4-5-25-20/h2*2-5,10,12H,6-9,11H2,1H3,(H,24,25)(H2,23,26,27)
• InChIKey: HVCWRJTYHUJTLO-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 243.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.84
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone (CID 158596703) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.Cc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.

What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?

The InChIKey is HVCWRJTYHUJTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22ClN9O/c2*1-13-10-14(2-3-15(13)22)29-6-8-30(9-7-29)16(32)11-31-21-17(19(23)26-12-27-21)18(28-31)20-24-4-5-25-20/h2*2-5,10,12H,6-9,11H2,1H3,(H,24,25)(H2,23,26,27).

What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone?

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 903.84 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 158596703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).