N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H46F2N14O7 — CID 158910160

About N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158910160) has the molecular formula C42H46F2N14O7 and a molecular weight of 896.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158910160
• Molecular Formula: C42H46F2N14O7
• Molecular Weight: 896.92 g/mol
• Exact Mass: 896.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCOCCCN4CCN(c5ncc(-n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)cn5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C42H46F2N14O7/c43-36(44)35-30(49-38(60)28-24-48-56-11-8-32(50-37(28)56)54-16-20-65-21-17-54)25-57(52-35)26-22-46-42(47-23-26)55-14-12-53(13-15-55)10-3-19-64-18-2-9-45-29-5-1-4-27-34(29)41(63)58(40(27)62)31-6-7-33(59)51-39(31)61/h1,4-5,8,11,22-25,31,36,45H,2-3,6-7,9-10,12-21H2,(H,49,60)(H,51,59,61)
• InChIKey: JGNVNRPVUPDEMZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 226.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.92
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158910160) is N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCCOCCCN4CCN(c5ncc(-n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)cn5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JGNVNRPVUPDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F2N14O7/c43-36(44)35-30(49-38(60)28-24-48-56-11-8-32(50-37(28)56)54-16-20-65-21-17-54)25-57(52-35)26-22-46-42(47-23-26)55-14-12-53(13-15-55)10-3-19-64-18-2-9-45-29-5-1-4-27-34(29)41(63)58(40(27)62)31-6-7-33(59)51-39(31)61/h1,4-5,8,11,22-25,31,36,45H,2-3,6-7,9-10,12-21H2,(H,49,60)(H,51,59,61).

What are the key properties of N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 896.92 g/mol, XLogP of 2.16, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[2-[4-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl]piperazin-1-yl]pyrimidin-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158910160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).