3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C48H56BrN13O4S — CID 176569020

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176569020) has the molecular formula C48H56BrN13O4S and a molecular weight of 991.03 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176569020
• Molecular Formula: C48H56BrN13O4S
• Molecular Weight: 991.03 g/mol
• Exact Mass: 989.35
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCN3CCN(C4CCN(c5cc(OC)c(Nc6ncc(Br)c(Nc7ccc8nccnc8c7NSC)n6)cc5C5CC5)CC4)CC3)c21
• InChI: InChI=1S/C48H56BrN13O4S/c1-4-61-44-30(6-5-7-37(44)62(48(61)65)38-12-13-41(63)55-46(38)64)14-19-58-22-24-59(25-23-58)31-15-20-60(21-16-31)39-27-40(66-2)36(26-32(39)29-8-9-29)54-47-52-28-33(49)45(56-47)53-35-11-10-34-42(43(35)57-67-3)51-18-17-50-34/h5-7,10-11,17-18,26-29,31,38,57H,4,8-9,12-16,19-25H2,1-3H3,(H,55,63,64)(H2,52,53,54,56)
• InChIKey: QVOIRUKOOLFOIR-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 179.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.03
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176569020) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCN3CCN(C4CCN(c5cc(OC)c(Nc6ncc(Br)c(Nc7ccc8nccnc8c7NSC)n6)cc5C5CC5)CC4)CC3)c21.

What is the InChIKey of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is QVOIRUKOOLFOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56BrN13O4S/c1-4-61-44-30(6-5-7-37(44)62(48(61)65)38-12-13-41(63)55-46(38)64)14-19-58-22-24-59(25-23-58)31-15-20-60(21-16-31)39-27-40(66-2)36(26-32(39)29-8-9-29)54-47-52-28-33(49)45(56-47)53-35-11-10-34-42(43(35)57-67-3)51-18-17-50-34/h5-7,10-11,17-18,26-29,31,38,57H,4,8-9,12-16,19-25H2,1-3H3,(H,55,63,64)(H2,52,53,54,56).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 991.03 g/mol, XLogP of 7.19, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176569020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).