bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine

C33H46F2N12O2 — CID 175099386

About bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine

bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine (PubChem CID 175099386) has the molecular formula C33H46F2N12O2 and a molecular weight of 680.81 g/mol. Its IUPAC name is bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine.

Molecular Properties

• Compound Name: bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine
• PubChem CID: 175099386
• Molecular Formula: C33H46F2N12O2
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.38
• IUPAC Name: bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine
• SMILES: CN1CCN(C(=O)N2CCN(C)CC2)CC1.FC(F)c1nc2c(-c3nc(N4CCOCC4)nc4n[nH]c(C5CCNCC5)c34)cccc2[nH]1
• InChI: InChI=1S/C22H24F2N8O.C11H22N4O/c23-19(24)21-26-14-3-1-2-13(17(14)27-21)18-15-16(12-4-6-25-7-5-12)30-31-20(15)29-22(28-18)32-8-10-33-11-9-32;1-12-3-7-14(8-4-12)11(16)15-9-5-13(2)6-10-15/h1-3,12,19,25H,4-11H2,(H,26,27)(H,28,29,30,31);3-10H2,1-2H3
• InChIKey: VEYLZYNSVKAANX-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 137.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine?

The IUPAC name of bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine (CID 175099386) is bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine.

What is the SMILES notation for bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine?

The canonical SMILES for bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine is CN1CCN(C(=O)N2CCN(C)CC2)CC1.FC(F)c1nc2c(-c3nc(N4CCOCC4)nc4n[nH]c(C5CCNCC5)c34)cccc2[nH]1.

What is the InChIKey of bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine?

The InChIKey is VEYLZYNSVKAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O.C11H22N4O/c23-19(24)21-26-14-3-1-2-13(17(14)27-21)18-15-16(12-4-6-25-7-5-12)30-31-20(15)29-22(28-18)32-8-10-33-11-9-32;1-12-3-7-14(8-4-12)11(16)15-9-5-13(2)6-10-15/h1-3,12,19,25H,4-11H2,(H,26,27)(H,28,29,30,31);3-10H2,1-2H3.

What are the key properties of bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine?

bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine has a molecular weight of 680.81 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylpiperazin-1-yl)methanone;4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-3-piperidin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]morpholine is sourced from PubChem (CID 175099386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).