[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate

C32H38BrN7O3 — CID 118353066

About [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate

[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate (PubChem CID 118353066) has the molecular formula C32H38BrN7O3 and a molecular weight of 648.61 g/mol. Its IUPAC name is [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate.

Molecular Properties

• Compound Name: [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
• PubChem CID: 118353066
• Molecular Formula: C32H38BrN7O3
• Molecular Weight: 648.61 g/mol
• Exact Mass: 647.22
• IUPAC Name: [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
• SMILES: CCc1cccc(CC)c1NC(=O)Oc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)n(C)c1
• InChI: InChI=1S/C32H38BrN7O3/c1-6-21-9-8-10-22(7-2)29(21)37-32(41)43-24-18-27(39(4)20-24)30-25(33)19-34-31(36-30)35-26-12-11-23(17-28(26)42-5)40-15-13-38(3)14-16-40/h8-12,17-20H,6-7,13-16H2,1-5H3,(H,37,41)(H,34,35,36)
• InChIKey: HMFAWLKHWFNURY-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?

The IUPAC name of [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate (CID 118353066) is [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate.

What is the SMILES notation for [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?

The canonical SMILES for [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate is CCc1cccc(CC)c1NC(=O)Oc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Br)n(C)c1.

What is the InChIKey of [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?

The InChIKey is HMFAWLKHWFNURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrN7O3/c1-6-21-9-8-10-22(7-2)29(21)37-32(41)43-24-18-27(39(4)20-24)30-25(33)19-34-31(36-30)35-26-12-11-23(17-28(26)42-5)40-15-13-38(3)14-16-40/h8-12,17-20H,6-7,13-16H2,1-5H3,(H,37,41)(H,34,35,36).

What are the key properties of [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?

[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate has a molecular weight of 648.61 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate is sourced from PubChem (CID 118353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).