tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate

C44H57F2N11O7 — CID 160511869

About tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate

tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate (PubChem CID 160511869) has the molecular formula C44H57F2N11O7 and a molecular weight of 890.01 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate
• PubChem CID: 160511869
• Molecular Formula: C44H57F2N11O7
• Molecular Weight: 890.01 g/mol
• Exact Mass: 889.44
• IUPAC Name: tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCC(CNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N)nc56)c(C(F)F)n4)CC3)C(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C44H57F2N11O7/c1-44(2,3)64-42(61)28(10-7-21-63-20-6-9-27-8-5-11-32-37(27)54(4)43(62)57(32)33-16-17-35(58)52-41(33)60)23-48-22-26-12-14-29(15-13-26)56-25-31(36(53-56)38(45)46)50-40(59)30-24-49-55-19-18-34(47)51-39(30)55/h5,8,11,18-19,24-26,28-29,33,38,48H,6-7,9-10,12-17,20-23H2,1-4H3,(H2,47,51)(H,50,59)(H,52,58,60)
• InChIKey: GPMUWGCPHLEYTN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 223.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.01
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate?

The IUPAC name of tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate (CID 160511869) is tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate.

What is the SMILES notation for tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate?

The canonical SMILES for tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCC(CNCC3CCC(n4cc(NC(=O)c5cnn6ccc(N)nc56)c(C(F)F)n4)CC3)C(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate?

The InChIKey is GPMUWGCPHLEYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57F2N11O7/c1-44(2,3)64-42(61)28(10-7-21-63-20-6-9-27-8-5-11-32-37(27)54(4)43(62)57(32)33-16-17-35(58)52-41(33)60)23-48-22-26-12-14-29(15-13-26)56-25-31(36(53-56)38(45)46)50-40(59)30-24-49-55-19-18-34(47)51-39(30)55/h5,8,11,18-19,24-26,28-29,33,38,48H,6-7,9-10,12-17,20-23H2,1-4H3,(H2,47,51)(H,50,59)(H,52,58,60).

What are the key properties of tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate?

tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate has a molecular weight of 890.01 g/mol, XLogP of 5.04, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-[4-[(5-aminopyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoate is sourced from PubChem (CID 160511869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).