N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C44H47N11O4 — CID 169120917

About N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 169120917) has the molecular formula C44H47N11O4 and a molecular weight of 793.93 g/mol. Its IUPAC name is N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
• PubChem CID: 169120917
• Molecular Formula: C44H47N11O4
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.38
• IUPAC Name: N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
• SMILES: Cc1ccc(-c2nn(C3CCC(CN4CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2NC(=O)c2ccn3cccnc23)nc1
• InChI: InChI=1S/C44H47N11O4/c1-29-9-14-34(46-26-29)39-35(47-42(57)33-17-21-53-20-5-18-45-41(33)53)28-54(49-39)32-12-10-30(11-13-32)27-52-24-22-51(23-25-52)19-4-7-31-6-3-8-36-40(31)50(2)44(59)55(36)37-15-16-38(56)48-43(37)58/h3,5-6,8-9,14,17-18,20-21,26,28,30,32,37H,10-13,15-16,19,22-25,27H2,1-2H3,(H,47,57)(H,48,56,58)
• InChIKey: CQSDMSRMCAEVPV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 156.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?

The IUPAC name of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 169120917) is N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

What is the SMILES notation for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?

The canonical SMILES for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1ccc(-c2nn(C3CCC(CN4CCN(CC#Cc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2NC(=O)c2ccn3cccnc23)nc1.

What is the InChIKey of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?

The InChIKey is CQSDMSRMCAEVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N11O4/c1-29-9-14-34(46-26-29)39-35(47-42(57)33-17-21-53-20-5-18-45-41(33)53)28-54(49-39)32-12-10-30(11-13-32)27-52-24-22-51(23-25-52)19-4-7-31-6-3-8-36-40(31)50(2)44(59)55(36)37-15-16-38(56)48-43(37)58/h3,5-6,8-9,14,17-18,20-21,26,28,30,32,37H,10-13,15-16,19,22-25,27H2,1-2H3,(H,47,57)(H,48,56,58).

What are the key properties of N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?

N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 793.93 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]-3-(5-methyl-2-pyridinyl)pyrazol-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 169120917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).