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

C28H34F2N10O2 — CID 67119578

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

[4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67119578) has the molecular formula C28H34F2N10O2 and a molecular weight of 580.64 g/mol. Its IUPAC name is [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 67119578
• Molecular Formula: C28H34F2N10O2
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.28
• IUPAC Name: [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)N2CCC(c3[nH]nc4nc(N5CCOCC5)nc(-c5cccc6[nH]c(C(F)F)nc56)c34)CC2)CC1
• InChI: InChI=1S/C28H34F2N10O2/c1-37-9-11-40(12-10-37)28(41)39-7-5-17(6-8-39)21-20-23(18-3-2-4-19-22(18)32-26(31-19)24(29)30)33-27(34-25(20)36-35-21)38-13-15-42-16-14-38/h2-4,17,24H,5-16H2,1H3,(H,31,32)(H,33,34,35,36)
• InChIKey: LQFYPESSVHVBHM-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 122.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone (CID 67119578) is [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)N2CCC(c3[nH]nc4nc(N5CCOCC5)nc(-c5cccc6[nH]c(C(F)F)nc56)c34)CC2)CC1.

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

The InChIKey is LQFYPESSVHVBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O2/c1-37-9-11-40(12-10-37)28(41)39-7-5-17(6-8-39)21-20-23(18-3-2-4-19-22(18)32-26(31-19)24(29)30)33-27(34-25(20)36-35-21)38-13-15-42-16-14-38/h2-4,17,24H,5-16H2,1H3,(H,31,32)(H,33,34,35,36).

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

[4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 580.64 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67119578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).