3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H43BrN10O6 — CID 177118052

About 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177118052) has the molecular formula C41H43BrN10O6 and a molecular weight of 851.76 g/mol. Its IUPAC name is 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177118052
• Molecular Formula: C41H43BrN10O6
• Molecular Weight: 851.76 g/mol
• Exact Mass: 850.26
• IUPAC Name: 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C41H43BrN10O6/c1-25(53)29-5-3-4-6-32(29)44-37-31(42)23-43-40(47-37)45-33-10-8-28(22-35(33)58-2)49-15-19-51(20-16-49)41(57)50-17-13-48(14-18-50)27-7-9-30-26(21-27)24-52(39(30)56)34-11-12-36(54)46-38(34)55/h3-10,21-23,34H,11-20,24H2,1-2H3,(H,46,54,55)(H2,43,44,45,47)
• InChIKey: USGHGPFDUJCJSI-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.76
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177118052) is 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Br)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is USGHGPFDUJCJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43BrN10O6/c1-25(53)29-5-3-4-6-32(29)44-37-31(42)23-43-40(47-37)45-33-10-8-28(22-35(33)58-2)49-15-19-51(20-16-49)41(57)50-17-13-48(14-18-50)27-7-9-30-26(21-27)24-52(39(30)56)34-11-12-36(54)46-38(34)55/h3-10,21-23,34H,11-20,24H2,1-2H3,(H,46,54,55)(H2,43,44,45,47).

What are the key properties of 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 851.76 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[4-[[4-(2-acetylanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177118052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).