3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C47H58BrN11O5S — CID 174181071

About 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 174181071) has the molecular formula C47H58BrN11O5S and a molecular weight of 969.02 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 174181071
• Molecular Formula: C47H58BrN11O5S
• Molecular Weight: 969.02 g/mol
• Exact Mass: 967.35
• IUPAC Name: 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(N2c3cccc4c3N(CC4)S2(=O)=O)n1
• InChI: InChI=1S/C47H58BrN11O5S/c1-31-28-39(51-47-49-30-37(48)45(53-47)59-40-5-3-4-34-14-21-58(44(34)40)65(59,62)63)42(64-2)29-41(31)57-19-15-36(16-20-57)56-26-24-55(25-27-56)23-22-54-17-12-33(13-18-54)32-6-8-35(9-7-32)50-38-10-11-43(60)52-46(38)61/h3-9,28-30,33,36,38,50H,10-27H2,1-2H3,(H,49,51,53)(H,52,60,61)
• InChIKey: OGIBBOICCQJQLC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 158.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.02
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 174181071) is 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(N2c3cccc4c3N(CC4)S2(=O)=O)n1.

What is the InChIKey of 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is OGIBBOICCQJQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58BrN11O5S/c1-31-28-39(51-47-49-30-37(48)45(53-47)59-40-5-3-4-34-14-21-58(44(34)40)65(59,62)63)42(64-2)29-41(31)57-19-15-36(16-20-57)56-26-24-55(25-27-56)23-22-54-17-12-33(13-18-54)32-6-8-35(9-7-32)50-38-10-11-43(60)52-46(38)61/h3-9,28-30,33,36,38,50H,10-27H2,1-2H3,(H,49,51,53)(H,52,60,61).

What are the key properties of 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 969.02 g/mol, XLogP of 5.74, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[1-[4-[[5-bromo-4-(3,3-dioxo-3λ6-thia-2,4-diazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-yl)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 174181071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).