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

C42H46Cl4N18O4 — CID 159333711

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

bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride (PubChem CID 159333711) has the molecular formula C42H46Cl4N18O4 and a molecular weight of 1008.76 g/mol. Its IUPAC name is bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride.

Molecular Properties

• Compound Name: bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride
• PubChem CID: 159333711
• Molecular Formula: C42H46Cl4N18O4
• Molecular Weight: 1008.76 g/mol
• Exact Mass: 1006.27
• IUPAC Name: bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.Cl.Cl
• InChI: InChI=1S/2C21H22ClN9O2.2ClH/c2*1-33-15-10-13(2-3-14(15)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);2*1H
• InChIKey: YFMXUNJBVPQEHG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 262.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride (CID 159333711) is bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride.

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

The canonical SMILES for bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride is COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c(N)ncnc43)CC2)ccc1Cl.Cl.Cl.

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

The InChIKey is YFMXUNJBVPQEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22ClN9O2.2ClH/c2*1-33-15-10-13(2-3-14(15)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);2*1H.

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

bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride has a molecular weight of 1008.76 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone);dihydrochloride is sourced from PubChem (CID 159333711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).