N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide

C43H43FN12O7 — CID 156701314

About N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide

N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide (PubChem CID 156701314) has the molecular formula C43H43FN12O7 and a molecular weight of 858.89 g/mol. Its IUPAC name is N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide
• PubChem CID: 156701314
• Molecular Formula: C43H43FN12O7
• Molecular Weight: 858.89 g/mol
• Exact Mass: 858.34
• IUPAC Name: N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide
• SMILES: O=C(C=COCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCN1CCN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CC1
• InChI: InChI=1S/C43H43FN12O7/c44-29-20-26(6-7-30(29)50-38-39-47-23-34(27-21-48-49-22-27)55(39)24-32(51-38)25-4-5-25)41(60)54-16-14-53(15-17-54)13-11-46-35(57)10-18-63-19-12-45-31-3-1-2-28-37(31)43(62)56(42(28)61)33-8-9-36(58)52-40(33)59/h1-3,6-7,10,18,20-25,33,45H,4-5,8-9,11-17,19H2,(H,46,57)(H,48,49)(H,50,51)(H,52,58,59)
• InChIKey: HUQQMAWQOUQXLP-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 228.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.89
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide?

The IUPAC name of N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide (CID 156701314) is N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide.

What is the SMILES notation for N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide?

The canonical SMILES for N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide is O=C(C=COCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCN1CCN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CC1.

What is the InChIKey of N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide?

The InChIKey is HUQQMAWQOUQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43FN12O7/c44-29-20-26(6-7-30(29)50-38-39-47-23-34(27-21-48-49-22-27)55(39)24-32(51-38)25-4-5-25)41(60)54-16-14-53(15-17-54)13-11-46-35(57)10-18-63-19-12-45-31-3-1-2-28-37(31)43(62)56(42(28)61)33-8-9-36(58)52-40(33)59/h1-3,6-7,10,18,20-25,33,45H,4-5,8-9,11-17,19H2,(H,46,57)(H,48,49)(H,50,51)(H,52,58,59).

What are the key properties of N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide?

N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide has a molecular weight of 858.89 g/mol, XLogP of 2.80, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-fluorobenzoyl]piperazin-1-yl]ethyl]-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]prop-2-enamide is sourced from PubChem (CID 156701314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).